4-ethenyl-2-methyloctadecan-3-one

C21H40O — CID 142756514

IUPAC4-ethenyl-2-methyloctadecan-3-one
SMILESC=CC(CCCCCCCCCCCCCC)C(=O)C(C)C
InChIInChI=1S/C21H40O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(6-2)21(22)19(3)4/h6,19-20H,2,5,7-18H2,1,3-4H3
InChIKeyXBTYFVZRQVJRNY-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.10
Rot. Bonds16

About 4-ethenyl-2-methyloctadecan-3-one

4-ethenyl-2-methyloctadecan-3-one (PubChem CID 142756514) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 4-ethenyl-2-methyloctadecan-3-one.

Molecular Properties

Compound Name4-ethenyl-2-methyloctadecan-3-one
PubChem CID142756514
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name4-ethenyl-2-methyloctadecan-3-one
SMILESC=CC(CCCCCCCCCCCCCC)C(=O)C(C)C
InChIInChI=1S/C21H40O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(6-2)21(22)19(3)4/h6,19-20H,2,5,7-18H2,1,3-4H3
InChIKeyXBTYFVZRQVJRNY-UHFFFAOYSA-N
XLogP7.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.10
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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CID 142765848
methyl 2-ethenyloctanoate
CID 12739558
7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one
CID 19880896
[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
CID 174781786
4-butyl-2-methyldecan-3-one
CID 130218662
2,4-dimethyldecan-3-one
CID 79298815
3-ethenylnonan-2-one;nonadecan-2-one
CID 159197887
(4R)-2-methyl-4-(2-methylpropyl)decan-3-one
CID 158016605
S-octan-2-yl prop-2-enethioate
CID 141082547
2-methyl-N-(2-methyl-3-oxodecan-4-yl)propanamide
CID 90165359
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one
CID 70516113

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-methyloctadecan-3-one?
The IUPAC name of 4-ethenyl-2-methyloctadecan-3-one (CID 142756514) is 4-ethenyl-2-methyloctadecan-3-one.
What is the SMILES notation for 4-ethenyl-2-methyloctadecan-3-one?
The canonical SMILES for 4-ethenyl-2-methyloctadecan-3-one is C=CC(CCCCCCCCCCCCCC)C(=O)C(C)C.
What is the InChIKey of 4-ethenyl-2-methyloctadecan-3-one?
The InChIKey is XBTYFVZRQVJRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(6-2)21(22)19(3)4/h6,19-20H,2,5,7-18H2,1,3-4H3.
What are the key properties of 4-ethenyl-2-methyloctadecan-3-one?
4-ethenyl-2-methyloctadecan-3-one has a molecular weight of 308.55 g/mol, XLogP of 7.10, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-methyloctadecan-3-one is sourced from PubChem (CID 142756514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).