ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate

C15H30O2 — CID 91580837

IUPACethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
SMILESCC.CCC(C)(C)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O2.C2H6/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-2/h5-10H2,1-4H3;1-2H3
InChIKeyYKMQRGHVXAVCMM-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.71
Rot. Bonds3

About ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate

ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 91580837) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID91580837
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Nameethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
SMILESCC.CCC(C)(C)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O2.C2H6/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-2/h5-10H2,1-4H3;1-2H3
InChIKeyYKMQRGHVXAVCMM-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate (CID 91580837) is ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate is CC.CCC(C)(C)C(=O)OC1(C)CCCCC1.
What is the InChIKey of ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is YKMQRGHVXAVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C2H6/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-2/h5-10H2,1-4H3;1-2H3.
What are the key properties of ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 242.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91580837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).