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

C19H26O3 — CID 12849420

IUPAC[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@@]2(C=C(C)C)CC2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-8-14-13(4)16(9-15(14)20)22-17(21)19(10-12(2)3)11-18(19,5)6/h7,10,16H,1,8-9,11H2,2-6H3/t16-,19+/m0/s1
InChIKeyYEYIQTMAFMILRD-QFBILLFUSA-N
MW302.41 g/mol
LogP4.15
Rot. Bonds5

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

[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 12849420) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID12849420
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@@]2(C=C(C)C)CC2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-8-14-13(4)16(9-15(14)20)22-17(21)19(10-12(2)3)11-18(19,5)6/h7,10,16H,1,8-9,11H2,2-6H3/t16-,19+/m0/s1
InChIKeyYEYIQTMAFMILRD-QFBILLFUSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
CID 54034742
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 98957959
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 139904625
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate
CID 6442752
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 5371264
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53389368
trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68957243
[(1R)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (Z)-3-(2-chlorophenyl)prop-2-enoate
CID 92529928
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
CID 102518357
(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid
CID 102518358
2,3-dimethylbutan-2-yl 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 71274532
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 162989381

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 12849420) is [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C=CCC1=C(C)[C@@H](OC(=O)[C@@]2(C=C(C)C)CC2(C)C)CC1=O.
What is the InChIKey of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is YEYIQTMAFMILRD-QFBILLFUSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-8-14-13(4)16(9-15(14)20)22-17(21)19(10-12(2)3)11-18(19,5)6/h7,10,16H,1,8-9,11H2,2-6H3/t16-,19+/m0/s1.
What are the key properties of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12849420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).