2-octadecan-9-ylhexadecanoic acid

C34H68O2 — CID 87963385

IUPAC2-octadecan-9-ylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C34H68O2/c1-4-7-10-13-16-17-18-19-20-22-25-28-31-33(34(35)36)32(29-26-23-15-12-9-6-3)30-27-24-21-14-11-8-5-2/h32-33H,4-31H2,1-3H3,(H,35,36)
InChIKeyDFJRKYOQHBKHKY-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.29
Rot. Bonds30

About 2-octadecan-9-ylhexadecanoic acid

2-octadecan-9-ylhexadecanoic acid (PubChem CID 87963385) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is 2-octadecan-9-ylhexadecanoic acid.

Molecular Properties

Compound Name2-octadecan-9-ylhexadecanoic acid
PubChem CID87963385
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Name2-octadecan-9-ylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C34H68O2/c1-4-7-10-13-16-17-18-19-20-22-25-28-31-33(34(35)36)32(29-26-23-15-12-9-6-3)30-27-24-21-14-11-8-5-2/h32-33H,4-31H2,1-3H3,(H,35,36)
InChIKeyDFJRKYOQHBKHKY-UHFFFAOYSA-N
XLogP12.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 87113563
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CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
2-nonan-5-ylhexanedioic acid
CID 19830332
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
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3-hydroxy-2-octyldodecanoic acid
CID 86181750

Frequently Asked Questions

What is the IUPAC name of 2-octadecan-9-ylhexadecanoic acid?
The IUPAC name of 2-octadecan-9-ylhexadecanoic acid (CID 87963385) is 2-octadecan-9-ylhexadecanoic acid.
What is the SMILES notation for 2-octadecan-9-ylhexadecanoic acid?
The canonical SMILES for 2-octadecan-9-ylhexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-octadecan-9-ylhexadecanoic acid?
The InChIKey is DFJRKYOQHBKHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-4-7-10-13-16-17-18-19-20-22-25-28-31-33(34(35)36)32(29-26-23-15-12-9-6-3)30-27-24-21-14-11-8-5-2/h32-33H,4-31H2,1-3H3,(H,35,36).
What are the key properties of 2-octadecan-9-ylhexadecanoic acid?
2-octadecan-9-ylhexadecanoic acid has a molecular weight of 508.92 g/mol, XLogP of 12.29, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecan-9-ylhexadecanoic acid is sourced from PubChem (CID 87963385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).