hexacosa-17,20-dien-9-one

C26H48O — CID 163047379

IUPAChexacosa-17,20-dien-9-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCC
InChIInChI=1S/C26H48O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26(27)24-22-20-10-8-6-4-2/h11-12,14-15H,3-10,13,16-25H2,1-2H3
InChIKeyGFBSHDWSMXFWQE-UHFFFAOYSA-N
MW376.67 g/mol
LogP9.12
Rot. Bonds21

About hexacosa-17,20-dien-9-one

hexacosa-17,20-dien-9-one (PubChem CID 163047379) has the molecular formula C26H48O and a molecular weight of 376.67 g/mol. Its IUPAC name is hexacosa-17,20-dien-9-one.

Molecular Properties

Compound Namehexacosa-17,20-dien-9-one
PubChem CID163047379
Molecular FormulaC26H48O
Molecular Weight376.67 g/mol
Exact Mass376.37
IUPAC Namehexacosa-17,20-dien-9-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCC
InChIInChI=1S/C26H48O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26(27)24-22-20-10-8-6-4-2/h11-12,14-15H,3-10,13,16-25H2,1-2H3
InChIKeyGFBSHDWSMXFWQE-UHFFFAOYSA-N
XLogP9.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-nonadec-12-en-9-one
CID 15584258
tetracosa-20,23-dien-10-one
CID 123873281
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
3-oxoicosa-11,14-dienoic acid
CID 123247176
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424

Frequently Asked Questions

What is the IUPAC name of hexacosa-17,20-dien-9-one?
The IUPAC name of hexacosa-17,20-dien-9-one (CID 163047379) is hexacosa-17,20-dien-9-one.
What is the SMILES notation for hexacosa-17,20-dien-9-one?
The canonical SMILES for hexacosa-17,20-dien-9-one is CCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCC.
What is the InChIKey of hexacosa-17,20-dien-9-one?
The InChIKey is GFBSHDWSMXFWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26(27)24-22-20-10-8-6-4-2/h11-12,14-15H,3-10,13,16-25H2,1-2H3.
What are the key properties of hexacosa-17,20-dien-9-one?
hexacosa-17,20-dien-9-one has a molecular weight of 376.67 g/mol, XLogP of 9.12, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosa-17,20-dien-9-one is sourced from PubChem (CID 163047379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).