dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate

C14H22O5 — CID 11242683

IUPACdimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CCC1C(C)(C)O
InChIInChI=1S/C14H22O5/c1-9-8-14(11(15)18-4,12(16)19-5)7-6-10(9)13(2,3)17/h10,17H,1,6-8H2,2-5H3
InChIKeyVWTYOWADGQBJSI-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.45
Rot. Bonds3

About dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate

dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate (PubChem CID 11242683) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate
PubChem CID11242683
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CCC1C(C)(C)O
InChIInChI=1S/C14H22O5/c1-9-8-14(11(15)18-4,12(16)19-5)7-6-10(9)13(2,3)17/h10,17H,1,6-8H2,2-5H3
InChIKeyVWTYOWADGQBJSI-UHFFFAOYSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Negombatodiol
CID 46939592
methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate
CID 163039850
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 585874
Diethyl 4-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
CID 135002351
(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid
CID 135028183
2-[2-(Carboxymethyl)-2-hydroxy-1-methyl-5-prop-1-en-2-ylcyclohexyl]acetic acid
CID 176472472
2-(1-Carboxy-2-hydroxypropan-2-yl)-2-methyl-4-prop-1-en-2-ylcyclohexane-1-carboxylic acid
CID 176472570
Methyl 2-(1-hydroxycyclohexyl)-3-butenoate
CID 12493451
Ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate
CID 102030882
dimethyl 2-[(2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]propanedioate
CID 13585514

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate (CID 11242683) is dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CCC1C(C)(C)O.
What is the InChIKey of dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate?
The InChIKey is VWTYOWADGQBJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-9-8-14(11(15)18-4,12(16)19-5)7-6-10(9)13(2,3)17/h10,17H,1,6-8H2,2-5H3.
What are the key properties of dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate?
dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11242683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).