[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate

C21H28O4 — CID 849296

IUPAC[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
SMILESCc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C21H28O4/c1-15-14-18(24-20(22)16-8-4-2-5-9-16)12-13-19(15)25-21(23)17-10-6-3-7-11-17/h12-14,16-17H,2-11H2,1H3
InChIKeySNPMLVOXUCXUON-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.97
Rot. Bonds4

About [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate

[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate (PubChem CID 849296) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
PubChem CID849296
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
SMILESCc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C21H28O4/c1-15-14-18(24-20(22)16-8-4-2-5-9-16)12-13-19(15)25-21(23)17-10-6-3-7-11-17/h12-14,16-17H,2-11H2,1H3
InChIKeySNPMLVOXUCXUON-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate
CID 4856197
hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
CID 160996231
[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury
CID 145215504
methyl 2-(cyclohexanecarbonyloxy)-5-hydroxybenzoate
CID 142285688

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate?
The IUPAC name of [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate (CID 849296) is [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate is Cc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C1CCCCC1.
What is the InChIKey of [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate?
The InChIKey is SNPMLVOXUCXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-15-14-18(24-20(22)16-8-4-2-5-9-16)12-13-19(15)25-21(23)17-10-6-3-7-11-17/h12-14,16-17H,2-11H2,1H3.
What are the key properties of [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate?
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).