cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate

C17H26O4 — CID 102368832

IUPACcis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCCCC)C1=C
InChIInChI=1S/C17H26O4/c1-6-8-9-10-14-12(3)13(7-2)11-17(14,15(18)20-4)16(19)21-5/h7,13-14H,2-3,6,8-11H2,1,4-5H3/t13-,14-/m0/s1
InChIKeyUHWJTRASLIYGKM-KBPBESRZSA-N
MW294.39 g/mol
LogP3.28
Rot. Bonds7

About cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate

cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate (PubChem CID 102368832) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate
PubChem CID102368832
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namecis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCCCC)C1=C
InChIInChI=1S/C17H26O4/c1-6-8-9-10-14-12(3)13(7-2)11-17(14,15(18)20-4)16(19)21-5/h7,13-14H,2-3,6,8-11H2,1,4-5H3/t13-,14-/m0/s1
InChIKeyUHWJTRASLIYGKM-KBPBESRZSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
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 (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate (CID 102368832) is cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CCCCC)C1=C.
What is the InChIKey of cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate?
The InChIKey is UHWJTRASLIYGKM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-8-9-10-14-12(3)13(7-2)11-17(14,15(18)20-4)16(19)21-5/h7,13-14H,2-3,6,8-11H2,1,4-5H3/t13-,14-/m0/s1.
What are the key properties of cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).