hexadeca-11,13-diynoic acid

C16H24O2 — CID 87556166

IUPAChexadeca-11,13-diynoic acid
SMILESCCC#CC#CCCCCCCCCCC(=O)O
InChIInChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,7-15H2,1H3,(H,17,18)
InChIKeyHLBUIXYVHIIDFZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.00
Rot. Bonds9

About hexadeca-11,13-diynoic acid

hexadeca-11,13-diynoic acid (PubChem CID 87556166) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is hexadeca-11,13-diynoic acid.

Molecular Properties

Compound Namehexadeca-11,13-diynoic acid
PubChem CID87556166
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namehexadeca-11,13-diynoic acid
SMILESCCC#CC#CCCCCCCCCCC(=O)O
InChIInChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,7-15H2,1H3,(H,17,18)
InChIKeyHLBUIXYVHIIDFZ-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tricosa-10,12-diynedioic acid
CID 3516470
octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
heptacosa-10,12,17-triynedioic acid
CID 4107670
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
docosa-4,6-diynoic acid
CID 155657987
tetracos-12-ynedioic acid
CID 14631215
docosa-7,15-diynoic acid
CID 87546312

Frequently Asked Questions

What is the IUPAC name of hexadeca-11,13-diynoic acid?
The IUPAC name of hexadeca-11,13-diynoic acid (CID 87556166) is hexadeca-11,13-diynoic acid.
What is the SMILES notation for hexadeca-11,13-diynoic acid?
The canonical SMILES for hexadeca-11,13-diynoic acid is CCC#CC#CCCCCCCCCCC(=O)O.
What is the InChIKey of hexadeca-11,13-diynoic acid?
The InChIKey is HLBUIXYVHIIDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,7-15H2,1H3,(H,17,18).
What are the key properties of hexadeca-11,13-diynoic acid?
hexadeca-11,13-diynoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-11,13-diynoic acid is sourced from PubChem (CID 87556166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).