diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate

C16H24O4 — CID 11044167

IUPACdiethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C1C=CCCC1
InChIInChI=1S/C16H24O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,8,10,13H,1,5-7,9,11-12H2,2-3H3
InChIKeyVWNQCCKRVKGQGB-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.03
Rot. Bonds7

About diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate

diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate (PubChem CID 11044167) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
PubChem CID11044167
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C1C=CCCC1
InChIInChI=1S/C16H24O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,8,10,13H,1,5-7,9,11-12H2,2-3H3
InChIKeyVWNQCCKRVKGQGB-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
CID 11130042
ethyl 2-amino-3-cyclohex-2-en-1-ylpropanoate
CID 167715364
diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
CID 134937656
dimethyl 2-cyclopent-2-en-1-yl-2-pent-4-enylpropanedioate
CID 132553067
dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 101150599
2-cyclohex-2-en-1-yl-2-methylpentan-3-one
CID 59350174
2-cyclohex-2-en-1-yl-2-methylbutanoic acid
CID 112704157
ethyl 3-(2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetyl)oxypropanoate
CID 173220438
(3R)-3-tert-butylcyclohexene
CID 12523764
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate (CID 11044167) is diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)C1C=CCCC1.
What is the InChIKey of diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate?
The InChIKey is VWNQCCKRVKGQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,8,10,13H,1,5-7,9,11-12H2,2-3H3.
What are the key properties of diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate?
diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate has a molecular weight of 280.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11044167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).