2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid

C32H58O8 — CID 122455200

IUPAC2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
SMILESCC(C)CCCCCCC(CCCCCCC(C)C)(CCCC(=O)O)C(=O)O.O=C(O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C24H46O4.C8H12O4/c1-20(2)14-9-5-7-11-17-24(23(27)28,19-13-16-22(25)26)18-12-8-6-10-15-21(3)4;9-6(10)8(7(11)12)4-2-1-3-5-8/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28);1-5H2,(H,9,10)(H,11,12)
InChIKeyAVTSPGVMTXXNRJ-UHFFFAOYSA-N
MW570.81 g/mol
LogP8.41
Rot. Bonds21

About 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid

2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid (PubChem CID 122455200) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
PubChem CID122455200
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
SMILESCC(C)CCCCCCC(CCCCCCC(C)C)(CCCC(=O)O)C(=O)O.O=C(O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C24H46O4.C8H12O4/c1-20(2)14-9-5-7-11-17-24(23(27)28,19-13-16-22(25)26)18-12-8-6-10-15-21(3)4;9-6(10)8(7(11)12)4-2-1-3-5-8/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28);1-5H2,(H,9,10)(H,11,12)
InChIKeyAVTSPGVMTXXNRJ-UHFFFAOYSA-N
XLogP8.41
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954
2,2-diethyl-8-methylnonanoic acid
CID 162011616
16-methylheptadecanoic acid
CID 87200881
7,7,14-trimethylpentadecanoic acid
CID 91490028
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141031034

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid (CID 122455200) is 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid is CC(C)CCCCCCC(CCCCCCC(C)C)(CCCC(=O)O)C(=O)O.O=C(O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid?
The InChIKey is AVTSPGVMTXXNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C8H12O4/c1-20(2)14-9-5-7-11-17-24(23(27)28,19-13-16-22(25)26)18-12-8-6-10-15-21(3)4;9-6(10)8(7(11)12)4-2-1-3-5-8/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28);1-5H2,(H,9,10)(H,11,12).
What are the key properties of 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid?
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid has a molecular weight of 570.81 g/mol, XLogP of 8.41, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 122455200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).