heptatriaconta-6,28-dien-2-one

C37H70O — CID 549930

IUPACheptatriaconta-6,28-dien-2-one
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCC=CCCCC(C)=O
InChIInChI=1S/C37H70O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(2)38/h10-11,32-33H,3-9,12-31,34-36H2,1-2H3
InChIKeyCAULISZETWALPH-UHFFFAOYSA-N
MW530.97 g/mol
LogP13.41
Rot. Bonds32

About heptatriaconta-6,28-dien-2-one

heptatriaconta-6,28-dien-2-one (PubChem CID 549930) has the molecular formula C37H70O and a molecular weight of 530.97 g/mol. Its IUPAC name is heptatriaconta-6,28-dien-2-one.

Molecular Properties

Compound Nameheptatriaconta-6,28-dien-2-one
PubChem CID549930
Molecular FormulaC37H70O
Molecular Weight530.97 g/mol
Exact Mass530.54
IUPAC Nameheptatriaconta-6,28-dien-2-one
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCC=CCCCC(C)=O
InChIInChI=1S/C37H70O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(2)38/h10-11,32-33H,3-9,12-31,34-36H2,1-2H3
InChIKeyCAULISZETWALPH-UHFFFAOYSA-N
XLogP13.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 513.41
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

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(E)-icos-10-en-2-one
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(Z)-tricos-16-en-2-one
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tetratriacont-20-en-2-one
CID 56637991
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CID 175011557
(E)-heptadec-5-en-2-one
CID 87291834
pentadec-10-en-2-one
CID 71443705
(10E,13E)-nonadeca-10,13-dien-2-one
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dodec-7-en-2-one
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Frequently Asked Questions

What is the IUPAC name of heptatriaconta-6,28-dien-2-one?
The IUPAC name of heptatriaconta-6,28-dien-2-one (CID 549930) is heptatriaconta-6,28-dien-2-one.
What is the SMILES notation for heptatriaconta-6,28-dien-2-one?
The canonical SMILES for heptatriaconta-6,28-dien-2-one is CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCC=CCCCC(C)=O.
What is the InChIKey of heptatriaconta-6,28-dien-2-one?
The InChIKey is CAULISZETWALPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(2)38/h10-11,32-33H,3-9,12-31,34-36H2,1-2H3.
What are the key properties of heptatriaconta-6,28-dien-2-one?
heptatriaconta-6,28-dien-2-one has a molecular weight of 530.97 g/mol, XLogP of 13.41, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-6,28-dien-2-one is sourced from PubChem (CID 549930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).