(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one

C16H24O2 — CID 11776795

IUPAC(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one
SMILESCC(=O)CC/C=C1\CC(C)(C)CC(=O)C1=C(C)C
InChIInChI=1S/C16H24O2/c1-11(2)15-13(8-6-7-12(3)17)9-16(4,5)10-14(15)18/h8H,6-7,9-10H2,1-5H3/b13-8+
InChIKeyRZLMOKMLJRNLMS-MDWZMJQESA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds3

About (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one

(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one (PubChem CID 11776795) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one.

Molecular Properties

Compound Name(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one
PubChem CID11776795
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one
SMILESCC(=O)CC/C=C1\CC(C)(C)CC(=O)C1=C(C)C
InChIInChI=1S/C16H24O2/c1-11(2)15-13(8-6-7-12(3)17)9-16(4,5)10-14(15)18/h8H,6-7,9-10H2,1-5H3/b13-8+
InChIKeyRZLMOKMLJRNLMS-MDWZMJQESA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
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 (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one?
The IUPAC name of (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one (CID 11776795) is (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one.
What is the SMILES notation for (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one?
The canonical SMILES for (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one is CC(=O)CC/C=C1\CC(C)(C)CC(=O)C1=C(C)C.
What is the InChIKey of (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one?
The InChIKey is RZLMOKMLJRNLMS-MDWZMJQESA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)15-13(8-6-7-12(3)17)9-16(4,5)10-14(15)18/h8H,6-7,9-10H2,1-5H3/b13-8+.
What are the key properties of (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one?
(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one is sourced from PubChem (CID 11776795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).