bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate

C41H78O4 — CID 139913117

IUPACbis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCC(CCCCCC)COC(=O)C1CCC(C)CC1C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C41H78O4/c1-6-10-14-18-20-24-28-36(26-22-16-12-8-3)33-44-40(42)38-31-30-35(5)32-39(38)41(43)45-34-37(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h35-39H,6-34H2,1-5H3
InChIKeyUIBCNPUQPCNGAN-UHFFFAOYSA-N
MW635.07 g/mol
LogP12.80
Rot. Bonds30

About bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate

bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate (PubChem CID 139913117) has the molecular formula C41H78O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate
PubChem CID139913117
Molecular FormulaC41H78O4
Molecular Weight635.07 g/mol
Exact Mass634.59
IUPAC Namebis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCC(CCCCCC)COC(=O)C1CCC(C)CC1C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C41H78O4/c1-6-10-14-18-20-24-28-36(26-22-16-12-8-3)33-44-40(42)38-31-30-35(5)32-39(38)41(43)45-34-37(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h35-39H,6-34H2,1-5H3
InChIKeyUIBCNPUQPCNGAN-UHFFFAOYSA-N
XLogP12.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
2-butyloctyl carbamate
CID 22099120
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
2-octyldodecyl hydrogen carbonate
CID 89413986
2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 66984031
2-hexyldecyl 2-oxothiolane-3-carboxylate
CID 177188830
3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66983795
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-butyltridecyl acetate
CID 163783668

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate (CID 139913117) is bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate is CCCCCCCCC(CCCCCC)COC(=O)C1CCC(C)CC1C(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is UIBCNPUQPCNGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78O4/c1-6-10-14-18-20-24-28-36(26-22-16-12-8-3)33-44-40(42)38-31-30-35(5)32-39(38)41(43)45-34-37(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h35-39H,6-34H2,1-5H3.
What are the key properties of bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate?
bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 635.07 g/mol, XLogP of 12.80, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 139913117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).