2-hydroxyicosan-3-one

C20H40O2 — CID 57023276

IUPAC2-hydroxyicosan-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)O
InChIInChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19(2)21/h19,21H,3-18H2,1-2H3
InChIKeyGRXHGLGXNALPFR-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.20
Rot. Bonds17

About 2-hydroxyicosan-3-one

2-hydroxyicosan-3-one (PubChem CID 57023276) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-hydroxyicosan-3-one.

Molecular Properties

Compound Name2-hydroxyicosan-3-one
PubChem CID57023276
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-hydroxyicosan-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)O
InChIInChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19(2)21/h19,21H,3-18H2,1-2H3
InChIKeyGRXHGLGXNALPFR-UHFFFAOYSA-N
XLogP6.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(9R)-9-hydroxyhexadecan-8-one
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(9S)-9-hydroxyhexadecan-8-one
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyicosan-3-one?
The IUPAC name of 2-hydroxyicosan-3-one (CID 57023276) is 2-hydroxyicosan-3-one.
What is the SMILES notation for 2-hydroxyicosan-3-one?
The canonical SMILES for 2-hydroxyicosan-3-one is CCCCCCCCCCCCCCCCCC(=O)C(C)O.
What is the InChIKey of 2-hydroxyicosan-3-one?
The InChIKey is GRXHGLGXNALPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19(2)21/h19,21H,3-18H2,1-2H3.
What are the key properties of 2-hydroxyicosan-3-one?
2-hydroxyicosan-3-one has a molecular weight of 312.54 g/mol, XLogP of 6.20, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyicosan-3-one is sourced from PubChem (CID 57023276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).