(813C)octadecanoic acid

C18H36O2 — CID 171379166

IUPAC(813C)octadecanoic acid
SMILESCCCCCCCCCC[13CH2]CCCCCCC(=O)O
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i11+1
InChIKeyQIQXTHQIDYTFRH-KHWBWMQUSA-N
MW285.48 g/mol
LogP6.33
Rot. Bonds16

About (813C)octadecanoic acid

(813C)octadecanoic acid (PubChem CID 171379166) has the molecular formula C18H36O2 and a molecular weight of 285.48 g/mol. Its IUPAC name is (813C)octadecanoic acid.

Molecular Properties

Compound Name(813C)octadecanoic acid
PubChem CID171379166
Molecular FormulaC18H36O2
Molecular Weight285.48 g/mol
Exact Mass285.27
IUPAC Name(813C)octadecanoic acid
SMILESCCCCCCCCCC[13CH2]CCCCCCC(=O)O
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i11+1
InChIKeyQIQXTHQIDYTFRH-KHWBWMQUSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.33
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

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of (813C)octadecanoic acid?
The IUPAC name of (813C)octadecanoic acid (CID 171379166) is (813C)octadecanoic acid.
What is the SMILES notation for (813C)octadecanoic acid?
The canonical SMILES for (813C)octadecanoic acid is CCCCCCCCCC[13CH2]CCCCCCC(=O)O.
What is the InChIKey of (813C)octadecanoic acid?
The InChIKey is QIQXTHQIDYTFRH-KHWBWMQUSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i11+1.
What are the key properties of (813C)octadecanoic acid?
(813C)octadecanoic acid has a molecular weight of 285.48 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (813C)octadecanoic acid is sourced from PubChem (CID 171379166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).