(7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one

C21H38O2 — CID 56936229

IUPAC(7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one
SMILESCCCCCCCCCCC(=O)/C=C/C=C/C(O)CCCCC
InChIInChI=1S/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3/b18-14+,19-15+
InChIKeyYVHOHNBOYSRAMU-JSAVKQRWSA-N
MW322.53 g/mol
LogP6.14
Rot. Bonds16

About (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one

(7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one (PubChem CID 56936229) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one.

Molecular Properties

Compound Name(7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one
PubChem CID56936229
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one
SMILESCCCCCCCCCCC(=O)/C=C/C=C/C(O)CCCCC
InChIInChI=1S/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3/b18-14+,19-15+
InChIKeyYVHOHNBOYSRAMU-JSAVKQRWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one?
The IUPAC name of (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one (CID 56936229) is (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one.
What is the SMILES notation for (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one?
The canonical SMILES for (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one is CCCCCCCCCCC(=O)/C=C/C=C/C(O)CCCCC.
What is the InChIKey of (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one?
The InChIKey is YVHOHNBOYSRAMU-JSAVKQRWSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3/b18-14+,19-15+.
What are the key properties of (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one?
(7E,9E)-6-hydroxyhenicosa-7,9-dien-11-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 (7E,9E)-6-hydroxyhenicosa-7,9-dien-11-one is sourced from PubChem (CID 56936229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).