methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate

C14H23ClO2 — CID 145000227

IUPACmethyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate
SMILESCCC(C)CC(Cl)C1=C(C(=O)OC)CCCC1
InChIInChI=1S/C14H23ClO2/c1-4-10(2)9-13(15)11-7-5-6-8-12(11)14(16)17-3/h10,13H,4-9H2,1-3H3
InChIKeyIQFMPQVKDMELFZ-UHFFFAOYSA-N
MW258.79 g/mol
LogP4.07
Rot. Bonds5

About methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate

methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate (PubChem CID 145000227) has the molecular formula C14H23ClO2 and a molecular weight of 258.79 g/mol. Its IUPAC name is methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate
PubChem CID145000227
Molecular FormulaC14H23ClO2
Molecular Weight258.79 g/mol
Exact Mass258.14
IUPAC Namemethyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate
SMILESCCC(C)CC(Cl)C1=C(C(=O)OC)CCCC1
InChIInChI=1S/C14H23ClO2/c1-4-10(2)9-13(15)11-7-5-6-8-12(11)14(16)17-3/h10,13H,4-9H2,1-3H3
InChIKeyIQFMPQVKDMELFZ-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,5,6,6-tetramethylcyclohexene-1-carboxylate
CID 54314107
(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165
Ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11536072
(3Z,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 11832316
Methyl 2-chlorocyclohex-1-ene-1-carboxylate
CID 12465931
Methyl 2-propan-2-ylcyclohexene-1-carboxylate
CID 12575418
Methyl 2,3-dimethylcyclohexene-1-carboxylate
CID 13967023
2-Butyl-9-(1-chloropentyl)-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-diene-5,7,12,14-tetrone
CID 53930852
Methyl 2-cyclohexyl-3-methylbut-2-enoate
CID 66607133

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate (CID 145000227) is methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate is CCC(C)CC(Cl)C1=C(C(=O)OC)CCCC1.
What is the InChIKey of methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate?
The InChIKey is IQFMPQVKDMELFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClO2/c1-4-10(2)9-13(15)11-7-5-6-8-12(11)14(16)17-3/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate?
methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate has a molecular weight of 258.79 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-chloro-3-methylpentyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 145000227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).