cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H26O3 — CID 140734826

IUPACcis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CC[C@]1(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC(=O)C=C1C
InChIInChI=1S/C19H26O3/c1-7-8-19(11-14(20)10-13(19)4)22-17(21)16-15(9-12(2)3)18(16,5)6/h7,9-10,15-16H,1,8,11H2,2-6H3/t15-,16+,19+/m1/s1
InChIKeyNHNRTXLASWIYTA-GJYPPUQNSA-N
MW302.41 g/mol
LogP4.00
Rot. Bonds5

About cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 140734826) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID140734826
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namecis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CC[C@]1(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC(=O)C=C1C
InChIInChI=1S/C19H26O3/c1-7-8-19(11-14(20)10-13(19)4)22-17(21)16-15(9-12(2)3)18(16,5)6/h7,9-10,15-16H,1,8,11H2,2-6H3/t15-,16+,19+/m1/s1
InChIKeyNHNRTXLASWIYTA-GJYPPUQNSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 140734826) is cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C=CC[C@]1(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC(=O)C=C1C.
What is the InChIKey of cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is NHNRTXLASWIYTA-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-8-19(11-14(20)10-13(19)4)22-17(21)16-15(9-12(2)3)18(16,5)6/h7,9-10,15-16H,1,8,11H2,2-6H3/t15-,16+,19+/m1/s1.
What are the key properties of cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1S)-2-methyl-4-oxo-1-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 140734826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).