methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate

C20H30O2 — CID 142519802

IUPACmethyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate
SMILESCCC(C)(CC1(c2ccccc2)CCCC(C)C1)C(=O)OC
InChIInChI=1S/C20H30O2/c1-5-19(3,18(21)22-4)15-20(13-9-10-16(2)14-20)17-11-7-6-8-12-17/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
InChIKeyQKSNLBXXOXBLOH-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.11
Rot. Bonds5

About methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate

methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate (PubChem CID 142519802) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate
PubChem CID142519802
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Namemethyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate
SMILESCCC(C)(CC1(c2ccccc2)CCCC(C)C1)C(=O)OC
InChIInChI=1S/C20H30O2/c1-5-19(3,18(21)22-4)15-20(13-9-10-16(2)14-20)17-11-7-6-8-12-17/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
InChIKeyQKSNLBXXOXBLOH-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate?
The IUPAC name of methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate (CID 142519802) is methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate.
What is the SMILES notation for methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate?
The canonical SMILES for methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate is CCC(C)(CC1(c2ccccc2)CCCC(C)C1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate?
The InChIKey is QKSNLBXXOXBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-19(3,18(21)22-4)15-20(13-9-10-16(2)14-20)17-11-7-6-8-12-17/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate?
methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate has a molecular weight of 302.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate is sourced from PubChem (CID 142519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).