1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C21H35ClO4 — CID 91704267

IUPAC1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCCCCCCCCCl)CCCC1
InChIInChI=1S/C21H35ClO4/c1-18-11-6-7-12-19(18)17-26-21(24)14-10-13-20(23)25-16-9-5-3-2-4-8-15-22/h2-17H2,1H3
InChIKeyQNCQLMUCTCGRIC-UHFFFAOYSA-N
MW386.96 g/mol
LogP5.71
Rot. Bonds14

About 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704267) has the molecular formula C21H35ClO4 and a molecular weight of 386.96 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704267
Molecular FormulaC21H35ClO4
Molecular Weight386.96 g/mol
Exact Mass386.22
IUPAC Name1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCCCCCCCCCl)CCCC1
InChIInChI=1S/C21H35ClO4/c1-18-11-6-7-12-19(18)17-26-21(24)14-10-13-20(23)25-16-9-5-3-2-4-8-15-22/h2-17H2,1H3
InChIKeyQNCQLMUCTCGRIC-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.96
LogP ≤ 55.71
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, (2-methylcyclohex-1-enyl)methyl hept-2-yl ester
CID 91704264
Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl ester
CID 91704269
Glutaric acid, di((2-methylcyclohex-1-enyl)methyl) ester
CID 91704270
Glutaric acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, dodec-2-en-1-yl 8-chlorooctyl ester
CID 91705655
Glutaric acid, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91706452
Glutaric acid, 3-methylbut-2-en-1-yl 8-chlorooctyl ester
CID 91706455
Glutaric acid, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461
Glutaric acid, hex-2-en-1-yl 8-chlorooctyl ester
CID 91707104
Dipentyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260086
Dibutyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260094
Dioctyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260095

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704267) is 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CC1=C(COC(=O)CCCC(=O)OCCCCCCCCCl)CCCC1.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is QNCQLMUCTCGRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClO4/c1-18-11-6-7-12-19(18)17-26-21(24)14-10-13-20(23)25-16-9-5-3-2-4-8-15-22/h2-17H2,1H3.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 386.96 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).