3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one

C16H22O2 — CID 54439154

IUPAC3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one
SMILESC=CC(CCC)(Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C16H22O2/c1-5-11-16(6-2,13(3)17)12-14-7-9-15(18-4)10-8-14/h6-10H,2,5,11-12H2,1,3-4H3
InChIKeyWMVVPLUEFMJRNG-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds7

About 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one

3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one (PubChem CID 54439154) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one.

Molecular Properties

Compound Name3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one
PubChem CID54439154
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one
SMILESC=CC(CCC)(Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C16H22O2/c1-5-11-16(6-2,13(3)17)12-14-7-9-15(18-4)10-8-14/h6-10H,2,5,11-12H2,1,3-4H3
InChIKeyWMVVPLUEFMJRNG-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
CID 70261554
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
CID 63271146
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
[1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-oxo-4-prop-2-enoyloxypentan-2-yl] prop-2-enoate
CID 141253649
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one?
The IUPAC name of 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one (CID 54439154) is 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one.
What is the SMILES notation for 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one?
The canonical SMILES for 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one is C=CC(CCC)(Cc1ccc(OC)cc1)C(C)=O.
What is the InChIKey of 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one?
The InChIKey is WMVVPLUEFMJRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-11-16(6-2,13(3)17)12-14-7-9-15(18-4)10-8-14/h6-10H,2,5,11-12H2,1,3-4H3.
What are the key properties of 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one?
3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one is sourced from PubChem (CID 54439154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).