2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate

C18H31ClO4 — CID 91721777

IUPAC2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCl
InChIInChI=1S/C18H31ClO4/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h15-16H,2-14H2,1H3
InChIKeyTWWCWZSTVJDFMZ-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.48
Rot. Bonds11

About 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate

2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate (PubChem CID 91721777) has the molecular formula C18H31ClO4 and a molecular weight of 346.90 g/mol. Its IUPAC name is 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
PubChem CID91721777
Molecular FormulaC18H31ClO4
Molecular Weight346.90 g/mol
Exact Mass346.19
IUPAC Name2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCl
InChIInChI=1S/C18H31ClO4/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h15-16H,2-14H2,1H3
InChIKeyTWWCWZSTVJDFMZ-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate (CID 91721777) is 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate is CCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCl.
What is the InChIKey of 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate?
The InChIKey is TWWCWZSTVJDFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClO4/c1-2-3-4-5-6-9-13-22-17(20)15-10-7-8-11-16(15)18(21)23-14-12-19/h15-16H,2-14H2,1H3.
What are the key properties of 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate?
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate has a molecular weight of 346.90 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).