dimethyl 2-(2-methylidenecyclohexyl)propanedioate

C12H18O4 — CID 13095670

IUPACdimethyl 2-(2-methylidenecyclohexyl)propanedioate
SMILESC=C1CCCCC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-8-6-4-5-7-9(8)10(11(13)15-2)12(14)16-3/h9-10H,1,4-7H2,2-3H3
InChIKeySLANIKQXHYHKMM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds3

About dimethyl 2-(2-methylidenecyclohexyl)propanedioate

dimethyl 2-(2-methylidenecyclohexyl)propanedioate (PubChem CID 13095670) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-(2-methylidenecyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylidenecyclohexyl)propanedioate
PubChem CID13095670
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-(2-methylidenecyclohexyl)propanedioate
SMILESC=C1CCCCC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-8-6-4-5-7-9(8)10(11(13)15-2)12(14)16-3/h9-10H,1,4-7H2,2-3H3
InChIKeySLANIKQXHYHKMM-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
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

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
CID 101426456
Methyl 5-methylidene-2-oxocyclohexane-1-carboxylate
CID 10866728
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595
(s)-Dimethyl 2-(cyclohex-2-en-1-yl)malonate
CID 11117358
Dimethyl 2-(1-cyclohexylethyl)propanedioate
CID 118088641
Dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 585874
Dimethyl cyclohexylpropanedioate
CID 2793740

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylidenecyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylidenecyclohexyl)propanedioate (CID 13095670) is dimethyl 2-(2-methylidenecyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylidenecyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylidenecyclohexyl)propanedioate is C=C1CCCCC1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylidenecyclohexyl)propanedioate?
The InChIKey is SLANIKQXHYHKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-6-4-5-7-9(8)10(11(13)15-2)12(14)16-3/h9-10H,1,4-7H2,2-3H3.
What are the key properties of dimethyl 2-(2-methylidenecyclohexyl)propanedioate?
dimethyl 2-(2-methylidenecyclohexyl)propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylidenecyclohexyl)propanedioate is sourced from PubChem (CID 13095670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).