(E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal

C11H16O3 — CID 102055870

IUPAC(E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal
SMILESCO/C(=C/C=O)C(=O)C1CCCCC1
InChIInChI=1S/C11H16O3/c1-14-10(7-8-12)11(13)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3/b10-7+
InChIKeyPFEIBFVDVUZWJV-JXMROGBWSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds4

About (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal

(E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal (PubChem CID 102055870) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal.

Molecular Properties

Compound Name(E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal
PubChem CID102055870
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal
SMILESCO/C(=C/C=O)C(=O)C1CCCCC1
InChIInChI=1S/C11H16O3/c1-14-10(7-8-12)11(13)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3/b10-7+
InChIKeyPFEIBFVDVUZWJV-JXMROGBWSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183878
5-(Cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183879
1-(2-Acetyl-4-cyclohexyl-2-fluoro-3,4-dihydropyran-6-yl)ethanone
CID 118351383
5-Methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
CID 71434663
2-cyclohexyl-1-(3,4-dihydro-2H-pyran-6-yl)prop-2-en-1-one
CID 85991140
1-Cyclohexyl-2-ethoxyprop-2-en-1-one
CID 85992169
(E)-3-methoxy-4-oxopentadec-2-enal
CID 102055866
3,4-dihydro-2H-pyran-6-yl-[(5R)-5-prop-1-en-2-ylcyclohexen-1-yl]methanone
CID 135078289
2-Methoxy-5-methyl-6-(13-methyltetradecyl)-1,4-benzoquinone
CID 177860815
(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648736
Asperterrein
CID 145720735
(E)-3-methoxy-4-oxodec-2-enal
CID 11275643

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal?
The IUPAC name of (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal (CID 102055870) is (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal.
What is the SMILES notation for (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal?
The canonical SMILES for (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal is CO/C(=C/C=O)C(=O)C1CCCCC1.
What is the InChIKey of (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal?
The InChIKey is PFEIBFVDVUZWJV-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-10(7-8-12)11(13)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3/b10-7+.
What are the key properties of (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal?
(E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal has a molecular weight of 196.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexyl-3-methoxy-4-oxobut-2-enal is sourced from PubChem (CID 102055870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).