dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate

C14H20O5 — CID 71527638

IUPACdimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CCCC1(C)O
InChIInChI=1S/C14H20O5/c1-5-10-9-14(11(15)18-3,12(16)19-4)8-6-7-13(10,2)17/h17H,1,6-9H2,2-4H3
InChIKeyFLRBAIGCPUAKLC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.36
Rot. Bonds2

About dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate

dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate (PubChem CID 71527638) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate
PubChem CID71527638
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CCCC1(C)O
InChIInChI=1S/C14H20O5/c1-5-10-9-14(11(15)18-3,12(16)19-4)8-6-7-13(10,2)17/h17H,1,6-9H2,2-4H3
InChIKeyFLRBAIGCPUAKLC-UHFFFAOYSA-N
XLogP1.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-ethenylidene-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102191216
dimethyl 3-ethenylidene-4-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 102294627
dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate
CID 102191218
methyl 1-prop-2-enoxycyclohexane-1-carboxylate
CID 130466447
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate
CID 105483862
methyl 1-hydroxy-3-methylidenecyclobutane-1-carboxylate
CID 15579856
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
methyl (4R)-4-hydroxy-4,8-dimethylspiro[4.5]deca-6,9-diene-8-carboxylate
CID 10977441
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
CID 116922086
methyl 1-(4-methoxy-3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922051

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate (CID 71527638) is dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate is C=C=C1CC(C(=O)OC)(C(=O)OC)CCCC1(C)O.
What is the InChIKey of dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate?
The InChIKey is FLRBAIGCPUAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-10-9-14(11(15)18-3,12(16)19-4)8-6-7-13(10,2)17/h17H,1,6-9H2,2-4H3.
What are the key properties of dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate?
dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethenylidene-4-hydroxy-4-methylcycloheptane-1,1-dicarboxylate is sourced from PubChem (CID 71527638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).