(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate

C14H15Cl3O2 — CID 159654794

IUPAC(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H15Cl3O2/c1-8-2-4-9(5-3-8)14(18)19-13-11(16)6-10(15)7-12(13)17/h6-9H,2-5H2,1H3
InChIKeyMSANRSUKQQJKGD-UHFFFAOYSA-N
MW321.63 g/mol
LogP5.38
Rot. Bonds2

About (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate

(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 159654794) has the molecular formula C14H15Cl3O2 and a molecular weight of 321.63 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate
PubChem CID159654794
Molecular FormulaC14H15Cl3O2
Molecular Weight321.63 g/mol
Exact Mass320.01
IUPAC Name(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H15Cl3O2/c1-8-2-4-9(5-3-8)14(18)19-13-11(16)6-10(15)7-12(13)17/h6-9H,2-5H2,1H3
InChIKeyMSANRSUKQQJKGD-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trichlorophenyl) cyclobutanecarboxylate
CID 55335063
(2,4,6-trichlorophenyl) cyclopentanecarboxylate
CID 55335085
(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate
CID 91694976
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate
CID 139819398
deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate
CID 158863010
(2,4,5-trichlorophenyl) cyclopropanecarboxylate
CID 91694706
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
[3,5-dichloro-2-(4-methylcyclohexyl)oxyphenyl]methanol
CID 64749120
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate (CID 159654794) is (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is MSANRSUKQQJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3O2/c1-8-2-4-9(5-3-8)14(18)19-13-11(16)6-10(15)7-12(13)17/h6-9H,2-5H2,1H3.
What are the key properties of (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate?
(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 321.63 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 159654794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).