(4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate

C21H30O3 — CID 144529311

IUPAC(4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2CCC(OCc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30O3/c1-16-7-9-18(10-8-16)21(22)24-20-13-11-19(12-14-20)23-15-17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3
InChIKeyZYMANGVHVZJPFG-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.88
Rot. Bonds5

About (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate

(4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 144529311) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate
PubChem CID144529311
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2CCC(OCc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30O3/c1-16-7-9-18(10-8-16)21(22)24-20-13-11-19(12-14-20)23-15-17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3
InChIKeyZYMANGVHVZJPFG-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
4-[(4-methylcyclohexyl)oxymethyl]benzoic acid
CID 43185253
N-methoxy-N-methyl-4-phenylmethoxycyclohexane-1-carboxamide
CID 86642923
1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
4-methyl-N-phenylmethoxycyclohexane-1-carboxamide
CID 79005762
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
4-(4-phenylmethoxycyclohexyl)butan-2-one
CID 67412875
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate (CID 144529311) is (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC2CCC(OCc3ccccc3)CC2)CC1.
What is the InChIKey of (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is ZYMANGVHVZJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-16-7-9-18(10-8-16)21(22)24-20-13-11-19(12-14-20)23-15-17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3.
What are the key properties of (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate?
(4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxycyclohexyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 144529311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).