(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one

C14H25O4P — CID 100967866

IUPAC(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one
SMILESC/C=C(/C(=O)C1CCCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C14H25O4P/c1-4-13(19(16,17-5-2)18-6-3)14(15)12-10-8-7-9-11-12/h4,12H,5-11H2,1-3H3/b13-4-
InChIKeyJDYDQKKCYKQAKZ-PQMHYQBVSA-N
MW288.32 g/mol
LogP4.31
Rot. Bonds7

About (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one

(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one (PubChem CID 100967866) has the molecular formula C14H25O4P and a molecular weight of 288.32 g/mol. Its IUPAC name is (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one
PubChem CID100967866
Molecular FormulaC14H25O4P
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Name(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one
SMILESC/C=C(/C(=O)C1CCCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C14H25O4P/c1-4-13(19(16,17-5-2)18-6-3)14(15)12-10-8-7-9-11-12/h4,12H,5-11H2,1-3H3/b13-4-
InChIKeyJDYDQKKCYKQAKZ-PQMHYQBVSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-cyclohexyl-2-ethylbut-2-en-1-one
CID 24977366
(2E)-1-cyclopentyl-2-(ethoxymethylidene)butan-1-one
CID 165483859
[(E)-3-cyclohexylbut-2-enyl] diethyl phosphate
CID 11403548
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
CID 22887569
(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene
CID 12890474
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
CID 69244672
bis(cyclohexanecarbonylamino) propyl phosphate
CID 21440695
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
1-(cyclohexanecarbonyloxy)prop-1-enyl cyclohexanecarboxylate
CID 58321887
N-[(1S,2R)-2-aminocyclohexyl]-1-diethoxyphosphorylformamide
CID 87738917

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one?
The IUPAC name of (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one (CID 100967866) is (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one?
The canonical SMILES for (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one is C/C=C(/C(=O)C1CCCCC1)P(=O)(OCC)OCC.
What is the InChIKey of (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one?
The InChIKey is JDYDQKKCYKQAKZ-PQMHYQBVSA-N. The full InChI is InChI=1S/C14H25O4P/c1-4-13(19(16,17-5-2)18-6-3)14(15)12-10-8-7-9-11-12/h4,12H,5-11H2,1-3H3/b13-4-.
What are the key properties of (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one?
(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one has a molecular weight of 288.32 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one is sourced from PubChem (CID 100967866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).