dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate

C21H37ClO4 — CID 71042142

IUPACdimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(CCCC(C)(Cl)CCCC(C)C)CC1C(=O)OC
InChIInChI=1S/C21H37ClO4/c1-15(2)8-6-12-21(3,22)13-7-9-16-10-11-17(19(23)25-4)18(14-16)20(24)26-5/h15-18H,6-14H2,1-5H3
InChIKeyWURBXMVQLZTSQZ-UHFFFAOYSA-N
MW388.98 g/mol
LogP5.36
Rot. Bonds10

About dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate

dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate (PubChem CID 71042142) has the molecular formula C21H37ClO4 and a molecular weight of 388.98 g/mol. Its IUPAC name is dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
PubChem CID71042142
Molecular FormulaC21H37ClO4
Molecular Weight388.98 g/mol
Exact Mass388.24
IUPAC Namedimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(CCCC(C)(Cl)CCCC(C)C)CC1C(=O)OC
InChIInChI=1S/C21H37ClO4/c1-15(2)8-6-12-21(3,22)13-7-9-16-10-11-17(19(23)25-4)18(14-16)20(24)26-5/h15-18H,6-14H2,1-5H3
InChIKeyWURBXMVQLZTSQZ-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 144537537
bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 71015515
dimethyl 4-ethylcyclohexane-1,2-dicarboxylate
CID 123726982
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
2-(cyclopropylmethylamino)-2,5-dimethylhexanoic acid
CID 61001959
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
4-(4,8-dimethylnonyl)-1-N-methylidenecyclohexane-1,2-dicarboxamide
CID 123266037
4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol
CID 123259040
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
CID 143708498
methyl 1-methyl-3-(2-methylpropyl)piperidine-4-carboxylate
CID 105467059

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate (CID 71042142) is dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate is COC(=O)C1CCC(CCCC(C)(Cl)CCCC(C)C)CC1C(=O)OC.
What is the InChIKey of dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The InChIKey is WURBXMVQLZTSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClO4/c1-15(2)8-6-12-21(3,22)13-7-9-16-10-11-17(19(23)25-4)18(14-16)20(24)26-5/h15-18H,6-14H2,1-5H3.
What are the key properties of dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate has a molecular weight of 388.98 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 71042142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).