(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate

C20H32O3 — CID 173150029

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(C=CCC=O)C2(C)C)C1
InChIInChI=1S/C20H32O3/c1-13(2)15-10-9-14(3)12-17(15)23-19(22)18-16(20(18,4)5)8-6-7-11-21/h6,8,11,13-18H,7,9-10,12H2,1-5H3
InChIKeyJGBBNNOTTYAIPM-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.41
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate (PubChem CID 173150029) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
PubChem CID173150029
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(C=CCC=O)C2(C)C)C1
InChIInChI=1S/C20H32O3/c1-13(2)15-10-9-14(3)12-17(15)23-19(22)18-16(20(18,4)5)8-6-7-11-21/h6,8,11,13-18H,7,9-10,12H2,1-5H3
InChIKeyJGBBNNOTTYAIPM-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 14992765
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R,3Z,4R)-3-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]bicyclo[2.2.1]heptane-2-carboxylate
CID 10624289
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate (CID 173150029) is (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2C(C=CCC=O)C2(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is JGBBNNOTTYAIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)15-10-9-14(3)12-17(15)23-19(22)18-16(20(18,4)5)8-6-7-11-21/h6,8,11,13-18H,7,9-10,12H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 173150029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).