cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

C15H24O4 — CID 11161506

IUPACcis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@H]1CC[C@H](C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-18-13(16)15(14(17)19-7-2)11(5)8-9-12(15)10(3)4/h11-12H,3,6-9H2,1-2,4-5H3/t11-,12+/m0/s1
InChIKeySPFDHFGBAGHSCO-NWDGAFQWSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds5

About cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 11161506) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID11161506
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namecis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@H]1CC[C@H](C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-18-13(16)15(14(17)19-7-2)11(5)8-9-12(15)10(3)4/h11-12H,3,6-9H2,1-2,4-5H3/t11-,12+/m0/s1
InChIKeySPFDHFGBAGHSCO-NWDGAFQWSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (CID 11161506) is cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is C=C(C)[C@H]1CC[C@H](C)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is SPFDHFGBAGHSCO-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-18-13(16)15(14(17)19-7-2)11(5)8-9-12(15)10(3)4/h11-12H,3,6-9H2,1-2,4-5H3/t11-,12+/m0/s1.
What are the key properties of cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11161506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).