[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate

C22H40O4 — CID 91009340

IUPAC[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCCC(CC)(OC(=O)COC(=O)CC(C)(C)C)C1CCCCC(C)(C)C1
InChIInChI=1S/C22H40O4/c1-8-22(9-2,17-12-10-11-13-21(6,7)14-17)26-19(24)16-25-18(23)15-20(3,4)5/h17H,8-16H2,1-7H3
InChIKeyWWQQCVMSJBNFAN-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.67
Rot. Bonds7

About [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 91009340) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID91009340
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCCC(CC)(OC(=O)COC(=O)CC(C)(C)C)C1CCCCC(C)(C)C1
InChIInChI=1S/C22H40O4/c1-8-22(9-2,17-12-10-11-13-21(6,7)14-17)26-19(24)16-25-18(23)15-20(3,4)5/h17H,8-16H2,1-7H3
InChIKeyWWQQCVMSJBNFAN-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,3-dimethylcycloheptyl)-2-methylpropanoate
CID 144518048
2-cyclohexylbutan-2-yl 2-acetyloxyacetate
CID 123313705
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate
CID 102295912
3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
CID 59440731
3-cyclohexylpentan-3-yl 4-amino-2-ethyl-2,4-dimethylpentanoate
CID 123963982
[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 157416066
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
CID 67522933
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate (CID 91009340) is [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate is CCC(CC)(OC(=O)COC(=O)CC(C)(C)C)C1CCCCC(C)(C)C1.
What is the InChIKey of [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is WWQQCVMSJBNFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-8-22(9-2,17-12-10-11-13-21(6,7)14-17)26-19(24)16-25-18(23)15-20(3,4)5/h17H,8-16H2,1-7H3.
What are the key properties of [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 368.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91009340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).