octadeca-4,16-diynoic acid

C18H28O2 — CID 169448081

IUPACoctadeca-4,16-diynoic acid
SMILESCC#CCCCCCCCCCCC#CCCC(=O)O
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-13,16-17H2,1H3,(H,19,20)
InChIKeyNINITPMLSOEXFF-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.78
Rot. Bonds11

About octadeca-4,16-diynoic acid

octadeca-4,16-diynoic acid (PubChem CID 169448081) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is octadeca-4,16-diynoic acid.

Molecular Properties

Compound Nameoctadeca-4,16-diynoic acid
PubChem CID169448081
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameoctadeca-4,16-diynoic acid
SMILESCC#CCCCCCCCCCCC#CCCC(=O)O
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-13,16-17H2,1H3,(H,19,20)
InChIKeyNINITPMLSOEXFF-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.78
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

non-7-ynoic acid
CID 549239
icosa-4,16-diynedioic acid
CID 121000180
tetracos-12-ynedioic acid
CID 14631215
octadeca-4,8-diynoic acid
CID 5312650
14-oxopentadec-10-ynoic acid
CID 21432369
undeca-2,9-diyne
CID 13351096
octadeca-4,7-diynoic acid
CID 5312649
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
tridec-9-ynoic acid
CID 5312723
dotriacont-13-ynoic acid
CID 16654690
hexadec-5-ynoic acid
CID 15958429

Frequently Asked Questions

What is the IUPAC name of octadeca-4,16-diynoic acid?
The IUPAC name of octadeca-4,16-diynoic acid (CID 169448081) is octadeca-4,16-diynoic acid.
What is the SMILES notation for octadeca-4,16-diynoic acid?
The canonical SMILES for octadeca-4,16-diynoic acid is CC#CCCCCCCCCCCC#CCCC(=O)O.
What is the InChIKey of octadeca-4,16-diynoic acid?
The InChIKey is NINITPMLSOEXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-13,16-17H2,1H3,(H,19,20).
What are the key properties of octadeca-4,16-diynoic acid?
octadeca-4,16-diynoic acid has a molecular weight of 276.42 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-4,16-diynoic acid is sourced from PubChem (CID 169448081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).