3-ethenyl-3-ethylhexadecan-2-one

C20H38O — CID 87804881

IUPAC3-ethenyl-3-ethylhexadecan-2-one
SMILESC=CC(CC)(CCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C20H38O/c1-5-8-9-10-11-12-13-14-15-16-17-18-20(6-2,7-3)19(4)21/h6H,2,5,7-18H2,1,3-4H3
InChIKeySCZGFSPCWMTCGS-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.86
Rot. Bonds15

About 3-ethenyl-3-ethylhexadecan-2-one

3-ethenyl-3-ethylhexadecan-2-one (PubChem CID 87804881) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 3-ethenyl-3-ethylhexadecan-2-one.

Molecular Properties

Compound Name3-ethenyl-3-ethylhexadecan-2-one
PubChem CID87804881
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name3-ethenyl-3-ethylhexadecan-2-one
SMILESC=CC(CC)(CCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C20H38O/c1-5-8-9-10-11-12-13-14-15-16-17-18-20(6-2,7-3)19(4)21/h6H,2,5,7-18H2,1,3-4H3
InChIKeySCZGFSPCWMTCGS-UHFFFAOYSA-N
XLogP6.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.86
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

3-ethenyl-3-prop-2-enylheptan-2-one
CID 20501801
ethyl 2-ethenyl-2-ethylhexanoate
CID 12647087
ethene;methyl 2,2-diacetyloctadecanoate
CID 88843379
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
3,3-dibromodecan-2-one
CID 155730297
3,3-dibromododecan-2-one
CID 91588041
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
methyl 2-ethenyl-2-ethyl-7-methyloct-6-enoate
CID 89487800
prop-2-enoyl 2-butyl-2-ethenylhexanoate
CID 174599974
2-acetyl-2-methyldecanenitrile
CID 65395667
2-ethyl-2-[(Z)-prop-1-enyl]hexanoic acid
CID 146451111
heptadecane;prop-2-enoic acid
CID 158681422

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-ethylhexadecan-2-one?
The IUPAC name of 3-ethenyl-3-ethylhexadecan-2-one (CID 87804881) is 3-ethenyl-3-ethylhexadecan-2-one.
What is the SMILES notation for 3-ethenyl-3-ethylhexadecan-2-one?
The canonical SMILES for 3-ethenyl-3-ethylhexadecan-2-one is C=CC(CC)(CCCCCCCCCCCCC)C(C)=O.
What is the InChIKey of 3-ethenyl-3-ethylhexadecan-2-one?
The InChIKey is SCZGFSPCWMTCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-5-8-9-10-11-12-13-14-15-16-17-18-20(6-2,7-3)19(4)21/h6H,2,5,7-18H2,1,3-4H3.
What are the key properties of 3-ethenyl-3-ethylhexadecan-2-one?
3-ethenyl-3-ethylhexadecan-2-one has a molecular weight of 294.52 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-ethylhexadecan-2-one is sourced from PubChem (CID 87804881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).