(1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate

C15H28O2 — CID 20721992

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C15H28O2/c1-6-12(4)14(16)17-15(5)9-7-13(8-10-15)11(2)3/h11-13H,6-10H2,1-5H3
InChIKeyQUBOGGUUWMEQPX-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.18
Rot. Bonds4

About (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate

(1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate (PubChem CID 20721992) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate
PubChem CID20721992
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C15H28O2/c1-6-12(4)14(16)17-15(5)9-7-13(8-10-15)11(2)3/h11-13H,6-10H2,1-5H3
InChIKeyQUBOGGUUWMEQPX-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate (CID 20721992) is (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)CCC(C(C)C)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate?
The InChIKey is QUBOGGUUWMEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-12(4)14(16)17-15(5)9-7-13(8-10-15)11(2)3/h11-13H,6-10H2,1-5H3.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate?
(1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) 2-methylbutanoate is sourced from PubChem (CID 20721992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).