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4-HTMPIPO

CAT: 0926-CH175138Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-CH175138Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1445751-38-1
Smiles
CCCCCN1C=C (C2=CC=CC=C21) C (=O) CC (C) (C) C (C) (C) O
Controlled
Yes

Chemical Information

4-Htmpipo
CAS Number1445751-38-1
PubChem CID72720476
IUPAC Name4-hydroxy-3,3,4-trimethyl-1-(1-pentylindol-3-yl)pentan-1-one
Molecular FormulaC21H31NO2
Molecular Weight329.5
XLogP4.5
Topological Polar Surface Area42.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count24
Formal Charge0
Complexity430
SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC(C)(C)C(C)(C)O
InChI
InChI=1S/C21H31NO2/c1-6-7-10-13-22-15-17(16-11-8-9-12-18(16)22)19(23)14-20(2,3)21(4,5)24/h8-9,11-12,15,24H,6-7,10,13-14H2,1-5H3
InChIKey
GWHGUYKAGQLPTQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Htmpipo
CAS: 1445751-38-1
CID: 72720476
Formula: C21H31NO2
MW: 329.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass329.235479232
Monoisotopic Mass329.235479232
Topological Polar Surface Area42.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity430
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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