(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate

C18H23ClO5 — CID 152620485

IUPAC(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(Cl)COC(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C18H23ClO5/c1-12-8-9-15(13(2)10-12)17(20)24-16(19)11-22-18(21)23-14-6-4-3-5-7-14/h8-10,14,16H,3-7,11H2,1-2H3
InChIKeyZBKHBSCJUHMJNS-UHFFFAOYSA-N
MW354.83 g/mol
LogP4.51
Rot. Bonds5

About (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate

(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate (PubChem CID 152620485) has the molecular formula C18H23ClO5 and a molecular weight of 354.83 g/mol. Its IUPAC name is (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate.

Molecular Properties

Compound Name(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate
PubChem CID152620485
Molecular FormulaC18H23ClO5
Molecular Weight354.83 g/mol
Exact Mass354.12
IUPAC Name(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(Cl)COC(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C18H23ClO5/c1-12-8-9-15(13(2)10-12)17(20)24-16(19)11-22-18(21)23-14-6-4-3-5-7-14/h8-10,14,16H,3-7,11H2,1-2H3
InChIKeyZBKHBSCJUHMJNS-UHFFFAOYSA-N
XLogP4.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate?
The IUPAC name of (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate (CID 152620485) is (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate.
What is the SMILES notation for (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate?
The canonical SMILES for (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate is Cc1ccc(C(=O)OC(Cl)COC(=O)OC2CCCCC2)c(C)c1.
What is the InChIKey of (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate?
The InChIKey is ZBKHBSCJUHMJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO5/c1-12-8-9-15(13(2)10-12)17(20)24-16(19)11-22-18(21)23-14-6-4-3-5-7-14/h8-10,14,16H,3-7,11H2,1-2H3.
What are the key properties of (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate?
(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate has a molecular weight of 354.83 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate is sourced from PubChem (CID 152620485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).