(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal

C21H40O3 — CID 173209045

IUPAC(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(C=O)CO
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19-22)20-23/h9-10,19,23-24H,2-8,11-18,20H2,1H3/b10-9-
InChIKeyYNFBPJUZAYZPFK-KTKRTIGZSA-N
MW340.55 g/mol
LogP5.34
Rot. Bonds18

About (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal

(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal (PubChem CID 173209045) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal.

Molecular Properties

Compound Name(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal
PubChem CID173209045
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(C=O)CO
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19-22)20-23/h9-10,19,23-24H,2-8,11-18,20H2,1H3/b10-9-
InChIKeyYNFBPJUZAYZPFK-KTKRTIGZSA-N
XLogP5.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol
CID 139756180
(9Z)-hexatriaconta-9,19-diene-18,18-diol
CID 173172892
(Z)-2-aminoicos-11-en-2-ol
CID 87700839
2-methylheptadec-12-en-2-ol
CID 90988824
[[(Z)-octadec-9-enyl]amino]methanol
CID 143220768
pentadec-9-ene-6,6-diol
CID 173093870
(E)-nonacos-10-ene
CID 14367300
nonacos-6-ene
CID 25200821
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(E)-hexacos-10-ene
CID 22172169

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal?
The IUPAC name of (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal (CID 173209045) is (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal.
What is the SMILES notation for (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal?
The canonical SMILES for (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal is CCCCCCCC/C=C\CCCCCCCCC(O)(C=O)CO.
What is the InChIKey of (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal?
The InChIKey is YNFBPJUZAYZPFK-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19-22)20-23/h9-10,19,23-24H,2-8,11-18,20H2,1H3/b10-9-.
What are the key properties of (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal?
(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal has a molecular weight of 340.55 g/mol, XLogP of 5.34, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal is sourced from PubChem (CID 173209045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).