(2R)-2-hydroxyhenicosa-12,15-dien-4-one

C21H38O2 — CID 56620158

IUPAC(2R)-2-hydroxyhenicosa-12,15-dien-4-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C[C@@H](C)O
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/t20-/m1/s1
InChIKeyCCHFAEPFVLMUGW-HXUWFJFHSA-N
MW322.53 g/mol
LogP6.14
Rot. Bonds16

About (2R)-2-hydroxyhenicosa-12,15-dien-4-one

(2R)-2-hydroxyhenicosa-12,15-dien-4-one (PubChem CID 56620158) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (2R)-2-hydroxyhenicosa-12,15-dien-4-one.

Molecular Properties

Compound Name(2R)-2-hydroxyhenicosa-12,15-dien-4-one
PubChem CID56620158
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(2R)-2-hydroxyhenicosa-12,15-dien-4-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C[C@@H](C)O
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/t20-/m1/s1
InChIKeyCCHFAEPFVLMUGW-HXUWFJFHSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxyhenicosa-12,15-dien-4-one?
The IUPAC name of (2R)-2-hydroxyhenicosa-12,15-dien-4-one (CID 56620158) is (2R)-2-hydroxyhenicosa-12,15-dien-4-one.
What is the SMILES notation for (2R)-2-hydroxyhenicosa-12,15-dien-4-one?
The canonical SMILES for (2R)-2-hydroxyhenicosa-12,15-dien-4-one is CCCCCC=CCC=CCCCCCCCC(=O)C[C@@H](C)O.
What is the InChIKey of (2R)-2-hydroxyhenicosa-12,15-dien-4-one?
The InChIKey is CCHFAEPFVLMUGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-hydroxyhenicosa-12,15-dien-4-one?
(2R)-2-hydroxyhenicosa-12,15-dien-4-one has a molecular weight of 322.53 g/mol, XLogP of 6.14, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxyhenicosa-12,15-dien-4-one is sourced from PubChem (CID 56620158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).