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

C16H22O — CID 68528925

IUPAC3-[(4-methylphenyl)methylidene]octan-2-one
SMILESCCCCCC(=Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C16H22O/c1-4-5-6-7-16(14(3)17)12-15-10-8-13(2)9-11-15/h8-12H,4-7H2,1-3H3
InChIKeyLDBUVZUCODDEPB-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.55
Rot. Bonds6

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

3-[(4-methylphenyl)methylidene]octan-2-one (PubChem CID 68528925) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylidene]octan-2-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylidene]octan-2-one
PubChem CID68528925
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3-[(4-methylphenyl)methylidene]octan-2-one
SMILESCCCCCC(=Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C16H22O/c1-4-5-6-7-16(14(3)17)12-15-10-8-13(2)9-11-15/h8-12H,4-7H2,1-3H3
InChIKeyLDBUVZUCODDEPB-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
CID 162351581
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
(2E)-2-benzylideneheptanoic acid
CID 14318164
hexanoic acid;1,4-xylene
CID 23205671
(3E)-3-(thiophen-2-ylmethylidene)octan-2-one
CID 25062085
ethyl 2-benzylidenedecanoate
CID 70212022
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylidene]octan-2-one?
The IUPAC name of 3-[(4-methylphenyl)methylidene]octan-2-one (CID 68528925) is 3-[(4-methylphenyl)methylidene]octan-2-one.
What is the SMILES notation for 3-[(4-methylphenyl)methylidene]octan-2-one?
The canonical SMILES for 3-[(4-methylphenyl)methylidene]octan-2-one is CCCCCC(=Cc1ccc(C)cc1)C(C)=O.
What is the InChIKey of 3-[(4-methylphenyl)methylidene]octan-2-one?
The InChIKey is LDBUVZUCODDEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-4-5-6-7-16(14(3)17)12-15-10-8-13(2)9-11-15/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-[(4-methylphenyl)methylidene]octan-2-one?
3-[(4-methylphenyl)methylidene]octan-2-one has a molecular weight of 230.35 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylidene]octan-2-one is sourced from PubChem (CID 68528925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).