bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate

C27H50O4 — CID 69474989

IUPACbis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate
SMILESCC(C)CC(CC(C)C)OC(=O)C1CCC(C)CC1C(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C27H50O4/c1-17(2)12-22(13-18(3)4)30-26(28)24-11-10-21(9)16-25(24)27(29)31-23(14-19(5)6)15-20(7)8/h17-25H,10-16H2,1-9H3
InChIKeyXWDJWYMXNALBQE-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.05
Rot. Bonds12

About bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate

bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate (PubChem CID 69474989) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate
PubChem CID69474989
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Namebis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate
SMILESCC(C)CC(CC(C)C)OC(=O)C1CCC(C)CC1C(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C27H50O4/c1-17(2)12-22(13-18(3)4)30-26(28)24-11-10-21(9)16-25(24)27(29)31-23(14-19(5)6)15-20(7)8/h17-25H,10-16H2,1-9H3
InChIKeyXWDJWYMXNALBQE-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 166527115
bis(prop-2-enyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 21184997
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69474335
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098596

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate (CID 69474989) is bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate is CC(C)CC(CC(C)C)OC(=O)C1CCC(C)CC1C(=O)OC(CC(C)C)CC(C)C.
What is the InChIKey of bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is XWDJWYMXNALBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-17(2)12-22(13-18(3)4)30-26(28)24-11-10-21(9)16-25(24)27(29)31-23(14-19(5)6)15-20(7)8/h17-25H,10-16H2,1-9H3.
What are the key properties of bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate?
bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 438.69 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 69474989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).