(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate

C30H52O4 — CID 91140508

IUPAC(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CCCCC2)CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCC1
InChIInChI=1S/C17H30O2.C13H22O2/c1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h14H,4-13H2,1-3H3;7,9H,5-6,8,10H2,1-4H3
InChIKeyIBFGPSNACZXACR-UHFFFAOYSA-N
MW476.74 g/mol
LogP8.32
Rot. Bonds8

About (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate

(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate (PubChem CID 91140508) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
PubChem CID91140508
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CCCCC2)CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCC1
InChIInChI=1S/C17H30O2.C13H22O2/c1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h14H,4-13H2,1-3H3;7,9H,5-6,8,10H2,1-4H3
InChIKeyIBFGPSNACZXACR-UHFFFAOYSA-N
XLogP8.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372407
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 91429891
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-cyclohexylcyclohexyl) (2R)-2-fluoropentanoate
CID 158761805

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate (CID 91140508) is (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCC1.
What is the InChIKey of (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
The InChIKey is IBFGPSNACZXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C13H22O2/c1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h14H,4-13H2,1-3H3;7,9H,5-6,8,10H2,1-4H3.
What are the key properties of (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate has a molecular weight of 476.74 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91140508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).