3-[(4-methoxyphenyl)methylidene]octan-2-one

C16H22O2 — CID 68526901

IUPAC3-[(4-methoxyphenyl)methylidene]octan-2-one
SMILESCCCCCC(=Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C16H22O2/c1-4-5-6-7-15(13(2)17)12-14-8-10-16(18-3)11-9-14/h8-12H,4-7H2,1-3H3
InChIKeyIWGOEAZQRRFLJH-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.25
Rot. Bonds7

About 3-[(4-methoxyphenyl)methylidene]octan-2-one

3-[(4-methoxyphenyl)methylidene]octan-2-one (PubChem CID 68526901) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylidene]octan-2-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylidene]octan-2-one
PubChem CID68526901
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-[(4-methoxyphenyl)methylidene]octan-2-one
SMILESCCCCCC(=Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C16H22O2/c1-4-5-6-7-15(13(2)17)12-14-8-10-16(18-3)11-9-14/h8-12H,4-7H2,1-3H3
InChIKeyIWGOEAZQRRFLJH-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
1,4-dimethoxybenzene;octan-3-one
CID 174621330
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
6-(4-methoxyphenyl)hexadecan-8-one
CID 132549472
2-[(4-methoxyphenyl)methylidene]-8-methylnonanoic acid
CID 67747447
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
CID 70359080
(2E)-2-[(4-methoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687822
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylidene]octan-2-one?
The IUPAC name of 3-[(4-methoxyphenyl)methylidene]octan-2-one (CID 68526901) is 3-[(4-methoxyphenyl)methylidene]octan-2-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylidene]octan-2-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methylidene]octan-2-one is CCCCCC(=Cc1ccc(OC)cc1)C(C)=O.
What is the InChIKey of 3-[(4-methoxyphenyl)methylidene]octan-2-one?
The InChIKey is IWGOEAZQRRFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-5-6-7-15(13(2)17)12-14-8-10-16(18-3)11-9-14/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methylidene]octan-2-one?
3-[(4-methoxyphenyl)methylidene]octan-2-one has a molecular weight of 246.35 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylidene]octan-2-one is sourced from PubChem (CID 68526901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).