3-hydroxy-6-methylheptadecanoic acid

C18H36O3 — CID 163192310

IUPAC3-hydroxy-6-methylheptadecanoic acid
SMILESCCCCCCCCCCCC(C)CCC(O)CC(=O)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14-17(19)15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)
InChIKeySCALDTFQKHWBDT-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.16
Rot. Bonds15

About 3-hydroxy-6-methylheptadecanoic acid

3-hydroxy-6-methylheptadecanoic acid (PubChem CID 163192310) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 3-hydroxy-6-methylheptadecanoic acid.

Molecular Properties

Compound Name3-hydroxy-6-methylheptadecanoic acid
PubChem CID163192310
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name3-hydroxy-6-methylheptadecanoic acid
SMILESCCCCCCCCCCCC(C)CCC(O)CC(=O)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14-17(19)15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)
InChIKeySCALDTFQKHWBDT-UHFFFAOYSA-N
XLogP5.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bempedoic Acid
CID 10472693
3-Hydroxyhexadecanoic acid
CID 301590
3R-Hydroxypalmitic acid
CID 15569776
(-)-6-Deoxyerythronolide B
CID 121904
Ethylhexyl Hydroxystearate
CID 5463971
Isostearyl Hydroxystearate
CID 19821415
Methyl 3-hydroxyhexadecanoate
CID 103553
Propylene Glycol Diisononanoate
CID 57347300
Heptylundecyl Hydroxystearate
CID 71587273
Polyglyceryl-10 Diisostearate
CID 121596030
Titanium, tris(isooctadecanoato-kappaO)(2-propanolato)-
CID 162941
Octadecanoic acid, 12-hydroxy-, 2-octyldodecyl ester
CID 53428244

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylheptadecanoic acid?
The IUPAC name of 3-hydroxy-6-methylheptadecanoic acid (CID 163192310) is 3-hydroxy-6-methylheptadecanoic acid.
What is the SMILES notation for 3-hydroxy-6-methylheptadecanoic acid?
The canonical SMILES for 3-hydroxy-6-methylheptadecanoic acid is CCCCCCCCCCCC(C)CCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-6-methylheptadecanoic acid?
The InChIKey is SCALDTFQKHWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14-17(19)15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 3-hydroxy-6-methylheptadecanoic acid?
3-hydroxy-6-methylheptadecanoic acid has a molecular weight of 300.48 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methylheptadecanoic acid is sourced from PubChem (CID 163192310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).