2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid

C18H24O4 — CID 142717422

IUPAC2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
SMILESC=CCC#CC#CC=CCCCCCCCC(O)(O)C(=O)O
InChIInChI=1S/C18H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h2,8-9,21-22H,1,3,10-16H2,(H,19,20)
InChIKeyVWNFOAOVSCSBLQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.62
Rot. Bonds10

About 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid

2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid (PubChem CID 142717422) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid.

Molecular Properties

Compound Name2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
PubChem CID142717422
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
SMILESC=CCC#CC#CC=CCCCCCCCC(O)(O)C(=O)O
InChIInChI=1S/C18H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h2,8-9,21-22H,1,3,10-16H2,(H,19,20)
InChIKeyVWNFOAOVSCSBLQ-UHFFFAOYSA-N
XLogP2.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one
CID 19801350
(E)-octadec-7-en-9,11-diyne
CID 101092836
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2-amino-2-ethenylnon-8-enoic acid
CID 156562405
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
methyl octadeca-7,9,16-trien-11,13-diynoate
CID 162789825
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
2-amino-2-methyldec-9-enoic acid
CID 76833646
(E)-dec-6-en-2,4-diyn-1-ol
CID 102504550
(9E)-tetradeca-9,13-dien-11-yn-1-ol
CID 15705025
[(13Z)-2-hydroxy-2-phosphonotricosa-13,22-dienyl]-trimethylazanium
CID 87062450
methyl octadec-5-en-7,9-diynoate
CID 72729837

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
The IUPAC name of 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid (CID 142717422) is 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid.
What is the SMILES notation for 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
The canonical SMILES for 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid is C=CCC#CC#CC=CCCCCCCCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
The InChIKey is VWNFOAOVSCSBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h2,8-9,21-22H,1,3,10-16H2,(H,19,20).
What are the key properties of 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid?
2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid is sourced from PubChem (CID 142717422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).