1-(4-ethylphenyl)-2-methylidenebutan-1-one

C13H16O — CID 139929668

IUPAC1-(4-ethylphenyl)-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H16O/c1-4-10(3)13(14)12-8-6-11(5-2)7-9-12/h6-9H,3-5H2,1-2H3
InChIKeyCNDPLWKPZBZCFC-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-ethylphenyl)-2-methylidenebutan-1-one

1-(4-ethylphenyl)-2-methylidenebutan-1-one (PubChem CID 139929668) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-methylidenebutan-1-one
PubChem CID139929668
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(4-ethylphenyl)-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H16O/c1-4-10(3)13(14)12-8-6-11(5-2)7-9-12/h6-9H,3-5H2,1-2H3
InChIKeyCNDPLWKPZBZCFC-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-(4-ethylphenyl)-3-methylidenepentan-1-one
CID 66044562
4-ethylbenzoic acid;formaldehyde
CID 155718391
1-(4-ethylphenyl)ethanone;propanamide
CID 142891370
4-ethylbenzoyl iodide
CID 89147367
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
potassium 4-ethylbenzoate
CID 23708087
ethane;1-(4-ethylphenyl)ethenamine
CID 143067689
barium(2+);bis(4-ethylbenzoate)
CID 101299929
N-(2-chloroprop-2-enyl)-4-ethylbenzamide
CID 115636471
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-methylidenebutan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-methylidenebutan-1-one (CID 139929668) is 1-(4-ethylphenyl)-2-methylidenebutan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-methylidenebutan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-methylidenebutan-1-one?
The InChIKey is CNDPLWKPZBZCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-4-10(3)13(14)12-8-6-11(5-2)7-9-12/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-methylidenebutan-1-one?
1-(4-ethylphenyl)-2-methylidenebutan-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-methylidenebutan-1-one is sourced from PubChem (CID 139929668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).