Bempedoic Acid 7-ene Impurity (E Isomer)

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CAS Number

2127387-94-2

Synonyms

(E) -2,2,14,14-Tetramethylpentadec-7-enedioic acid

Molecular Formula

C19H34O4

Molecular Weight

326.5

API Name

Bempedoic Acid

Chemical Information

2,2,14,14-Tetramethyl-7-pentadecenedioic acid

CAS Number	2127387-94-2
PubChem CID	140959769
IUPAC Name	(E)-2,2,14,14-tetramethylpentadec-7-enedioic acid
Molecular Formula	C19H34O4
Molecular Weight	326.5
XLogP	5.7
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	13
Heavy Atom Count	23
Formal Charge	0
Complexity	394

SMILES

CC(C)(CCCCC/C=C/CCCCC(C)(C)C(=O)O)C(=O)O

InChI

InChI=1S/C19H34O4/c1-18(2,16(20)21)14-12-10-8-6-5-7-9-11-13-15-19(3,4)17(22)23/h5-6H,7-15H2,1-4H3,(H,20,21)(H,22,23)/b6-5+

InChIKey

UUPWWWGROSGLPP-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 2127387-94-2

CID: 140959769

Formula: C19H34O4

MW: 326.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.5
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	13
Exact Mass	326.24570956
Monoisotopic Mass	326.24570956
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	394
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-N08802-01	Niraparib Impurity 7 (E-Isomer)
AR-B05683-01	Bempedoic Acid Impurity 3
AR-M03107-01	Bempedoic Acid Keto Impurity
AR-B06174-01	Bempedoic Acid Impurity 5
AR-B06166-01	Bempedoic Acid Impurity 17
AR-B06160-01	Bempedoic Acid Impurity 9
AR-B05766-01	Bempedoic Acid Impurity 18
AR-B08273-01	Bempedoic Acid Oxazole Impurity
AR-B06165-01	Bempedoic Acid Impurity 15
AR-B06161-01	Bempedoic Acid Impurity 10

Catalog	Name
RM-R090707-01	Rifabutin Impurity 7 (21R-isomer)
RM-P281007-01	Phosphoric Acid Impurity 7
RM-Z151207-01	Zoledronic Acid Impurity 7
RM-L131107-01	Malic Acid Impurity 7
RM-V011233-01	Valproic Acid Impurity 7
RM-G121507-01	Glycocholic Acid Impurity 7
RM-G100007-01	Gadoxetic Acid Impurity 7
RM-F051807-01	Ferulic acid Impurity 7
RM-C080307-01	Cholic Acid Impurity 7
RG-M051807-01	Ethanesulfonic Acid Impurity 7