bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate

C26H48O4 — CID 138630127

IUPACbis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCCC(C)OC(=O)C1CCCCC1C(=O)OC(C)CCCCC(C)C
InChIInChI=1S/C26H48O4/c1-19(2)13-7-9-15-21(5)29-25(27)23-17-11-12-18-24(23)26(28)30-22(6)16-10-8-14-20(3)4/h19-24H,7-18H2,1-6H3
InChIKeyYIEMNXLZDZBWQU-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.09
Rot. Bonds14

About bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate

bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate (PubChem CID 138630127) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate
PubChem CID138630127
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namebis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCCC(C)OC(=O)C1CCCCC1C(=O)OC(C)CCCCC(C)C
InChIInChI=1S/C26H48O4/c1-19(2)13-7-9-15-21(5)29-25(27)23-17-11-12-18-24(23)26(28)30-22(6)16-10-8-14-20(3)4/h19-24H,7-18H2,1-6H3
InChIKeyYIEMNXLZDZBWQU-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.09
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

2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate (CID 138630127) is bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate is CC(C)CCCCC(C)OC(=O)C1CCCCC1C(=O)OC(C)CCCCC(C)C.
What is the InChIKey of bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate?
The InChIKey is YIEMNXLZDZBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-19(2)13-7-9-15-21(5)29-25(27)23-17-11-12-18-24(23)26(28)30-22(6)16-10-8-14-20(3)4/h19-24H,7-18H2,1-6H3.
What are the key properties of bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate?
bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.09, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 138630127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).