(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one

C20H26O2 — CID 143518972

IUPAC(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one
SMILESCCC(C)C(=O)C(C)c1ccc(/C=C2\CCCCC2=O)cc1
InChIInChI=1S/C20H26O2/c1-4-14(2)20(22)15(3)17-11-9-16(10-12-17)13-18-7-5-6-8-19(18)21/h9-15H,4-8H2,1-3H3/b18-13+
InChIKeyGKMSSJLNMQFZQQ-QGOAFFKASA-N
MW298.43 g/mol
LogP4.93
Rot. Bonds5

About (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one

(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 143518972) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one
PubChem CID143518972
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one
SMILESCCC(C)C(=O)C(C)c1ccc(/C=C2\CCCCC2=O)cc1
InChIInChI=1S/C20H26O2/c1-4-14(2)20(22)15(3)17-11-9-16(10-12-17)13-18-7-5-6-8-19(18)21/h9-15H,4-8H2,1-3H3/b18-13+
InChIKeyGKMSSJLNMQFZQQ-QGOAFFKASA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one (CID 143518972) is (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one is CCC(C)C(=O)C(C)c1ccc(/C=C2\CCCCC2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is GKMSSJLNMQFZQQ-QGOAFFKASA-N. The full InChI is InChI=1S/C20H26O2/c1-4-14(2)20(22)15(3)17-11-9-16(10-12-17)13-18-7-5-6-8-19(18)21/h9-15H,4-8H2,1-3H3/b18-13+.
What are the key properties of (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one?
(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 298.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 143518972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).