dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate

C15H22O4 — CID 10801710

IUPACdimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)CCCC1=C
InChIInChI=1S/C15H22O4/c1-10(2)12-9-15(13(16)18-4,14(17)19-5)8-6-7-11(12)3/h12H,1,3,6-9H2,2,4-5H3
InChIKeyXZFXBNIYJSCEBQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.64
Rot. Bonds3

About dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate

dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate (PubChem CID 10801710) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate
PubChem CID10801710
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)CCCC1=C
InChIInChI=1S/C15H22O4/c1-10(2)12-9-15(13(16)18-4,14(17)19-5)8-6-7-11(12)3/h12H,1,3,6-9H2,2,4-5H3
InChIKeyXZFXBNIYJSCEBQ-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.64
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 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
1-methylidene-2-prop-1-en-2-ylcyclopentane
CID 86017725
methyl 2-methylidenecyclopentane-1-carboxylate
CID 557112
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 139262230
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate
CID 105483862
2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162957392
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 15720103
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
CID 101411624

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate (CID 10801710) is dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate is C=C(C)C1CC(C(=O)OC)(C(=O)OC)CCCC1=C.
What is the InChIKey of dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate?
The InChIKey is XZFXBNIYJSCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(2)12-9-15(13(16)18-4,14(17)19-5)8-6-7-11(12)3/h12H,1,3,6-9H2,2,4-5H3.
What are the key properties of dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate?
dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate is sourced from PubChem (CID 10801710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).