(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate

C21H30O3 — CID 57133413

IUPAC(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate
SMILESCC1CCCCC1OC(=O)c1ccccc1OC1CCCCC1C
InChIInChI=1S/C21H30O3/c1-15-9-3-6-12-18(15)23-20-14-8-5-11-17(20)21(22)24-19-13-7-4-10-16(19)2/h5,8,11,14-16,18-19H,3-4,6-7,9-10,12-13H2,1-2H3
InChIKeyLLPRDPZQCQZWQD-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.38
Rot. Bonds4

About (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate

(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate (PubChem CID 57133413) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate
PubChem CID57133413
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate
SMILESCC1CCCCC1OC(=O)c1ccccc1OC1CCCCC1C
InChIInChI=1S/C21H30O3/c1-15-9-3-6-12-18(15)23-20-14-8-5-11-17(20)21(22)24-19-13-7-4-10-16(19)2/h5,8,11,14-16,18-19H,3-4,6-7,9-10,12-13H2,1-2H3
InChIKeyLLPRDPZQCQZWQD-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
(2-methylcyclohexyl) 2-methoxybenzenecarboperoxoate
CID 173266386
1-methyl-2-(2-methylcyclohexyl)oxybenzene
CID 139448709
2-fluoro-6-(2-methylcyclohexyl)oxybenzoic acid
CID 79511879
4-(2-methylcyclohexyl)oxypyridine-3-carboxylic acid
CID 81228628
(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
CID 116628352
[2-(2-fluorobenzoyl)oxycyclohexyl] 2-fluorobenzoate
CID 45155689
methyl 2-cyclohexyloxybenzoate
CID 11345342
(2-methylcyclohexyl) N-(2-methoxyphenyl)carbamate
CID 3641247
2-[2-(dimethylamino)cyclohexyl]oxybenzoic acid
CID 82037587
methyl 2-(2-bicyclo[2.2.1]heptanyloxy)benzoate
CID 117053875
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate?
The IUPAC name of (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate (CID 57133413) is (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate.
What is the SMILES notation for (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate?
The canonical SMILES for (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate is CC1CCCCC1OC(=O)c1ccccc1OC1CCCCC1C.
What is the InChIKey of (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate?
The InChIKey is LLPRDPZQCQZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-15-9-3-6-12-18(15)23-20-14-8-5-11-17(20)21(22)24-19-13-7-4-10-16(19)2/h5,8,11,14-16,18-19H,3-4,6-7,9-10,12-13H2,1-2H3.
What are the key properties of (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate?
(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate has a molecular weight of 330.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate is sourced from PubChem (CID 57133413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).