19-methylicos-19-en-2-one

C21H40O — CID 170573260

IUPAC19-methylicos-19-en-2-one
SMILESC=C(C)CCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C21H40O/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(3)22/h1,4-19H2,2-3H3
InChIKeyMEIUMQRCWHPVAZ-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.39
Rot. Bonds17

About 19-methylicos-19-en-2-one

19-methylicos-19-en-2-one (PubChem CID 170573260) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 19-methylicos-19-en-2-one.

Molecular Properties

Compound Name19-methylicos-19-en-2-one
PubChem CID170573260
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name19-methylicos-19-en-2-one
SMILESC=C(C)CCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C21H40O/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(3)22/h1,4-19H2,2-3H3
InChIKeyMEIUMQRCWHPVAZ-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.39
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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2,7-dimethylocta-1,7-diene;hydron
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ethene;9-hydroxynonan-2-one
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21-hydroxyhenicosan-2-one
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2-methyltetradec-1-ene
CID 521375
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Frequently Asked Questions

What is the IUPAC name of 19-methylicos-19-en-2-one?
The IUPAC name of 19-methylicos-19-en-2-one (CID 170573260) is 19-methylicos-19-en-2-one.
What is the SMILES notation for 19-methylicos-19-en-2-one?
The canonical SMILES for 19-methylicos-19-en-2-one is C=C(C)CCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of 19-methylicos-19-en-2-one?
The InChIKey is MEIUMQRCWHPVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(3)22/h1,4-19H2,2-3H3.
What are the key properties of 19-methylicos-19-en-2-one?
19-methylicos-19-en-2-one has a molecular weight of 308.55 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylicos-19-en-2-one is sourced from PubChem (CID 170573260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).