(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one

C37H62O — CID 58205069

IUPAC(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CCCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C37H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
InChIKeyOFBZVWNEZQSRKC-HUYIQXHZSA-N
MW522.90 g/mol
LogP12.51
Rot. Bonds28

About (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one

(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one (PubChem CID 58205069) has the molecular formula C37H62O and a molecular weight of 522.90 g/mol. Its IUPAC name is (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one.

Molecular Properties

Compound Name(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
PubChem CID58205069
Molecular FormulaC37H62O
Molecular Weight522.90 g/mol
Exact Mass522.48
IUPAC Name(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CCCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C37H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
InChIKeyOFBZVWNEZQSRKC-HUYIQXHZSA-N
XLogP12.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 512.51
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'}

Analyze (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one with MolForge

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Related Compounds

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(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 (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one?
The IUPAC name of (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one (CID 58205069) is (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one.
What is the SMILES notation for (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one?
The canonical SMILES for (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one is CCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CCCCC/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one?
The InChIKey is OFBZVWNEZQSRKC-HUYIQXHZSA-N. The full InChI is InChI=1S/C37H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-.
What are the key properties of (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one?
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one has a molecular weight of 522.90 g/mol, XLogP of 12.51, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one is sourced from PubChem (CID 58205069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).