(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate

C19H28O2 — CID 3398613

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate
SMILESCC1CCC(C(C)C)C(OC(=O)C(C)c2ccccc2)C1
InChIInChI=1S/C19H28O2/c1-13(2)17-11-10-14(3)12-18(17)21-19(20)15(4)16-8-6-5-7-9-16/h5-9,13-15,17-18H,10-12H2,1-4H3
InChIKeyHZQGVIGDGRFMNJ-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.79
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate (PubChem CID 3398613) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate
PubChem CID3398613
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate
SMILESCC1CCC(C(C)C)C(OC(=O)C(C)c2ccccc2)C1
InChIInChI=1S/C19H28O2/c1-13(2)17-11-10-14(3)12-18(17)21-19(20)15(4)16-8-6-5-7-9-16/h5-9,13-15,17-18H,10-12H2,1-4H3
InChIKeyHZQGVIGDGRFMNJ-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate (CID 3398613) is (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate is CC1CCC(C(C)C)C(OC(=O)C(C)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate?
The InChIKey is HZQGVIGDGRFMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-13(2)17-11-10-14(3)12-18(17)21-19(20)15(4)16-8-6-5-7-9-16/h5-9,13-15,17-18H,10-12H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate has a molecular weight of 288.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-phenylpropanoate is sourced from PubChem (CID 3398613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).