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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Related Compounds

N-[(1-hydroxy-3-methylcyclohexyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 65123865
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
2-(2-chlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749891
[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159436775
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
trans-(1S,3R)-3-methyl-1-phenylcyclohexan-1-amine;hydrochloride
CID 45259850
methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 97034679
2,6-dihydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107690075
2-amino-2-methyl-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480032
trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
CID 100757495
tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate
CID 163438106
(1-ethoxy-3-methylcyclohexyl)-(3-methylphenyl)methanone
CID 116749984

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).