octadeca-4,7-diynoic acid

C18H28O2 — CID 5312649

IUPACoctadeca-4,7-diynoic acid
SMILESCCCCCCCCCCC#CCC#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/h2-10,13,16-17H2,1H3,(H,19,20)
InChIKeyJSTBIUQACALUMP-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.78
Rot. Bonds10

About octadeca-4,7-diynoic acid

octadeca-4,7-diynoic acid (PubChem CID 5312649) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is octadeca-4,7-diynoic acid.

Molecular Properties

Compound Nameoctadeca-4,7-diynoic acid
PubChem CID5312649
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameoctadeca-4,7-diynoic acid
SMILESCCCCCCCCCCC#CCC#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/h2-10,13,16-17H2,1H3,(H,19,20)
InChIKeyJSTBIUQACALUMP-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
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

octadeca-9,12-diynoic acid
CID 1931
octadeca-6,9,12-triynoic acid
CID 5312682
icosa-5,11,14-triynoic acid
CID 3082413
octadeca-4,8-diynoic acid
CID 5312650
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
docosa-4,6-diynoic acid
CID 155657987
dodec-6-ynoic acid
CID 5312609
carbonic acid;tetradec-7-yne
CID 90353944
icosa-4,16-diynedioic acid
CID 121000180

Frequently Asked Questions

What is the IUPAC name of octadeca-4,7-diynoic acid?
The IUPAC name of octadeca-4,7-diynoic acid (CID 5312649) is octadeca-4,7-diynoic acid.
What is the SMILES notation for octadeca-4,7-diynoic acid?
The canonical SMILES for octadeca-4,7-diynoic acid is CCCCCCCCCCC#CCC#CCCC(=O)O.
What is the InChIKey of octadeca-4,7-diynoic acid?
The InChIKey is JSTBIUQACALUMP-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/h2-10,13,16-17H2,1H3,(H,19,20).
What are the key properties of octadeca-4,7-diynoic acid?
octadeca-4,7-diynoic acid has a molecular weight of 276.42 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-4,7-diynoic acid is sourced from PubChem (CID 5312649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).