(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal

C11H16O2 — CID 130035786

IUPAC(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal
SMILESCC1CCCC(=O)C1C/C=C/C=O
InChIInChI=1S/C11H16O2/c1-9-5-4-7-11(13)10(9)6-2-3-8-12/h2-3,8-10H,4-7H2,1H3/b3-2+
InChIKeyDXRBOCJUQUOZMA-NSCUHMNNSA-N
MW180.25 g/mol
LogP2.14
Rot. Bonds3

About (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal

(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal (PubChem CID 130035786) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal
PubChem CID130035786
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal
SMILESCC1CCCC(=O)C1C/C=C/C=O
InChIInChI=1S/C11H16O2/c1-9-5-4-7-11(13)10(9)6-2-3-8-12/h2-3,8-10H,4-7H2,1H3/b3-2+
InChIKeyDXRBOCJUQUOZMA-NSCUHMNNSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-but-2-enyl]-3-methylcyclopentan-1-one
CID 131233020
2-[(E)-4-(2-oxocyclopentyl)but-2-enyl]cyclopentan-1-one
CID 166722235
2,2-dimethyl-3-[(1S,2R)-2-methyl-5-oxocyclopentyl]propanal
CID 10241447
(3R)-3-methyl-2-(2-methylidenebutyl)cyclopentan-1-one
CID 117069569
2-[(E)-but-2-enyl]cyclopentan-1-one
CID 14959733
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
cis-(2S,3R)-3-methyl-2-propan-2-ylcyclohexan-1-one
CID 126671040
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one
CID 131844605

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal?
The IUPAC name of (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal (CID 130035786) is (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal.
What is the SMILES notation for (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal?
The canonical SMILES for (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal is CC1CCCC(=O)C1C/C=C/C=O.
What is the InChIKey of (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal?
The InChIKey is DXRBOCJUQUOZMA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-5-4-7-11(13)10(9)6-2-3-8-12/h2-3,8-10H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal?
(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal has a molecular weight of 180.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal is sourced from PubChem (CID 130035786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).