dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate

C15H24O4 — CID 585874

IUPACdimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
SMILESC=C(C)C1CCC(C)CC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O4/c1-9(2)11-7-6-10(3)8-12(11)13(14(16)18-4)15(17)19-5/h10-13H,1,6-8H2,2-5H3
InChIKeyAHQWKJDVRCSTTJ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.58
Rot. Bonds4

About dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate

dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate (PubChem CID 585874) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
PubChem CID585874
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namedimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
SMILESC=C(C)C1CCC(C)CC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O4/c1-9(2)11-7-6-10(3)8-12(11)13(14(16)18-4)15(17)19-5/h10-13H,1,6-8H2,2-5H3
InChIKeyAHQWKJDVRCSTTJ-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.58
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-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
CID 101426456
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate
CID 11148842
Dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate
CID 11242683
Dimethyl 2-(3-ethenylidenenonan-2-yl)propanedioate
CID 11312093
methyl (2R)-2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 11380927
Methyl 2,2-dimethyl-6-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 11736243

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate (CID 585874) is dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate is C=C(C)C1CCC(C)CC1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
The InChIKey is AHQWKJDVRCSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(2)11-7-6-10(3)8-12(11)13(14(16)18-4)15(17)19-5/h10-13H,1,6-8H2,2-5H3.
What are the key properties of dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate is sourced from PubChem (CID 585874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).