(E)-19-hydroxyicos-17-en-13,15-diynoic acid

C20H30O3 — CID 24740611

IUPAC(E)-19-hydroxyicos-17-en-13,15-diynoic acid
SMILESCC(O)/C=C/C#CC#CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h15,17,19,21H,2-6,8,10,12,14,16,18H2,1H3,(H,22,23)/b17-15+
InChIKeyHGADQUQKYBSBDV-BMRADRMJSA-N
MW318.46 g/mol
LogP4.31
Rot. Bonds12

About (E)-19-hydroxyicos-17-en-13,15-diynoic acid

(E)-19-hydroxyicos-17-en-13,15-diynoic acid (PubChem CID 24740611) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (E)-19-hydroxyicos-17-en-13,15-diynoic acid.

Molecular Properties

Compound Name(E)-19-hydroxyicos-17-en-13,15-diynoic acid
PubChem CID24740611
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(E)-19-hydroxyicos-17-en-13,15-diynoic acid
SMILESCC(O)/C=C/C#CC#CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h15,17,19,21H,2-6,8,10,12,14,16,18H2,1H3,(H,22,23)/b17-15+
InChIKeyHGADQUQKYBSBDV-BMRADRMJSA-N
XLogP4.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid
CID 11702679
tricosa-10,12-diynedioic acid
CID 3516470
16-hydroxyheptadeca-10,12,14-triynoic acid
CID 24740384
heptacosa-10,12,17-triynedioic acid
CID 4107670
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
hexadeca-11,13-diynoic acid
CID 87556166
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
acetylene;pentacosa-10,12-diynoic acid
CID 157131898

Frequently Asked Questions

What is the IUPAC name of (E)-19-hydroxyicos-17-en-13,15-diynoic acid?
The IUPAC name of (E)-19-hydroxyicos-17-en-13,15-diynoic acid (CID 24740611) is (E)-19-hydroxyicos-17-en-13,15-diynoic acid.
What is the SMILES notation for (E)-19-hydroxyicos-17-en-13,15-diynoic acid?
The canonical SMILES for (E)-19-hydroxyicos-17-en-13,15-diynoic acid is CC(O)/C=C/C#CC#CCCCCCCCCCCCC(=O)O.
What is the InChIKey of (E)-19-hydroxyicos-17-en-13,15-diynoic acid?
The InChIKey is HGADQUQKYBSBDV-BMRADRMJSA-N. The full InChI is InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h15,17,19,21H,2-6,8,10,12,14,16,18H2,1H3,(H,22,23)/b17-15+.
What are the key properties of (E)-19-hydroxyicos-17-en-13,15-diynoic acid?
(E)-19-hydroxyicos-17-en-13,15-diynoic acid has a molecular weight of 318.46 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-19-hydroxyicos-17-en-13,15-diynoic acid is sourced from PubChem (CID 24740611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).