dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate

C16H22O4 — CID 12000438

IUPACdimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
SMILESCOC(=O)C(C=C=C(C)C)(C(=O)OC)C1C=CCCC1
InChIInChI=1S/C16H22O4/c1-12(2)10-11-16(14(17)19-3,15(18)20-4)13-8-6-5-7-9-13/h6,8,11,13H,5,7,9H2,1-4H3
InChIKeyIDUGXOZXXRJJRZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.80
Rot. Bonds4

About dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate

dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate (PubChem CID 12000438) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
PubChem CID12000438
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
SMILESCOC(=O)C(C=C=C(C)C)(C(=O)OC)C1C=CCCC1
InChIInChI=1S/C16H22O4/c1-12(2)10-11-16(14(17)19-3,15(18)20-4)13-8-6-5-7-9-13/h6,8,11,13H,5,7,9H2,1-4H3
InChIKeyIDUGXOZXXRJJRZ-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.80
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

dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 101150599
methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate
CID 10919705
dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate
CID 11821201
ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
CID 11130042
2-cyclohex-2-en-1-yl-2-methylbutanoic acid
CID 112704157
dimethyl 2-cyclopent-2-en-1-yl-2-pent-4-enylpropanedioate
CID 132553067
(3R)-3-tert-butylcyclohexene
CID 12523764
diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
CID 11044167
2-cyclohex-2-en-1-yl-2-methylpentan-3-one
CID 59350174
methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554
2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate
CID 165059831
azane;methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate;osmium;bis(trifluoromethanesulfonic acid)
CID 10919704

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The IUPAC name of dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate (CID 12000438) is dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The canonical SMILES for dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate is COC(=O)C(C=C=C(C)C)(C(=O)OC)C1C=CCCC1.
What is the InChIKey of dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The InChIKey is IDUGXOZXXRJJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-12(2)10-11-16(14(17)19-3,15(18)20-4)13-8-6-5-7-9-13/h6,8,11,13H,5,7,9H2,1-4H3.
What are the key properties of dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate is sourced from PubChem (CID 12000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).