Hexadecanedioic acid

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CAS Number

505-54-4

MDL Number

MFCD00002746

Smiles

C (CCCCCCCC (=O) O) CCCCCCC (=O) O

Molecular Formula

C16H30O4

Molecular Weight

286.41 g/mol

Controlled

Chemical Information

Hexadecanedioic acid

Hexadecanedioic acid is an alpha,-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a hexadecanedioate(2-).

CAS Number	505-54-4
PubChem CID	10459
IUPAC Name	hexadecanedioic acid
Molecular Formula	C16H30O4
Molecular Weight	286.41
XLogP	5.4
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	15
Heavy Atom Count	20
Formal Charge	0
Complexity	225

SMILES

C(CCCCCCCC(=O)O)CCCCCCC(=O)O

InChI

InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)

InChIKey

QQHJDPROMQRDLA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 505-54-4

CID: 10459

Formula: C16H30O4

MW: 286.41

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	286.41
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	15
Exact Mass	286.21440943
Monoisotopic Mass	286.21440943
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	225
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
112203	Hexadecanedioic Acid
HY-W018161S-01	Hexadecanedioic acid-d28
HY-W018161R-01	Hexadecanedioic acid (Standard)
AR-H07507-01	Hexadecanedioic Acid Impurity 1
AR-H07506-01	Hexadecanedioic Acid Acyl Glucuronide
AR-H07503-01	Hexadecanedioic Acid Related Compound 1

Hexadecanedioic acid

Chemical Information

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