dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate

C17H24O4 — CID 13444357

IUPACdimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\C1CCCCC1
InChIInChI=1S/C17H24O4/c1-12-10-17(15(18)20-2,16(19)21-3)11-14(12)9-13-7-5-4-6-8-13/h9,13H,1,4-8,10-11H2,2-3H3/b14-9+
InChIKeyNVRLPALFOCUMTL-NTEUORMPSA-N
MW292.38 g/mol
LogP3.18
Rot. Bonds3

About dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 13444357) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID13444357
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\C1CCCCC1
InChIInChI=1S/C17H24O4/c1-12-10-17(15(18)20-2,16(19)21-3)11-14(12)9-13-7-5-4-6-8-13/h9,13H,1,4-8,10-11H2,2-3H3/b14-9+
InChIKeyNVRLPALFOCUMTL-NTEUORMPSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Dimethyl 3-methyl-4-methylidenecyclopent-2-ene-1,1-dicarboxylate
CID 21670622
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198579
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Dimethyl 1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
CID 10540537

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate (CID 13444357) is dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\C1CCCCC1.
What is the InChIKey of dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is NVRLPALFOCUMTL-NTEUORMPSA-N. The full InChI is InChI=1S/C17H24O4/c1-12-10-17(15(18)20-2,16(19)21-3)11-14(12)9-13-7-5-4-6-8-13/h9,13H,1,4-8,10-11H2,2-3H3/b14-9+.
What are the key properties of dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-(cyclohexylmethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 13444357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).