cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate

C18H26O4 — CID 135028105

IUPACcis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](C2CCCCC2)C1=C
InChIInChI=1S/C18H26O4/c1-5-13-11-18(16(19)21-3,17(20)22-4)15(12(13)2)14-9-7-6-8-10-14/h5,13-15H,1-2,6-11H2,3-4H3/t13-,15+/m0/s1
InChIKeyAXWFKQZXTLLVDG-DZGCQCFKSA-N
MW306.40 g/mol
LogP3.28
Rot. Bonds4

About cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate

cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 135028105) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID135028105
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namecis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](C2CCCCC2)C1=C
InChIInChI=1S/C18H26O4/c1-5-13-11-18(16(19)21-3,17(20)22-4)15(12(13)2)14-9-7-6-8-10-14/h5,13-15H,1-2,6-11H2,3-4H3/t13-,15+/m0/s1
InChIKeyAXWFKQZXTLLVDG-DZGCQCFKSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.28
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-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Qmaoulsqwrxrej-uhfffaoysa-
CID 15204815
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
CID 10859918
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate (CID 135028105) is cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](C2CCCCC2)C1=C.
What is the InChIKey of cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is AXWFKQZXTLLVDG-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-13-11-18(16(19)21-3,17(20)22-4)15(12(13)2)14-9-7-6-8-10-14/h5,13-15H,1-2,6-11H2,3-4H3/t13-,15+/m0/s1.
What are the key properties of cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate?
cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,4R)-2-cyclohexyl-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135028105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).