2,2-bis(10-methylundecyl)hexanedioic acid

C30H58O4 — CID 88541306

IUPAC2,2-bis(10-methylundecyl)hexanedioic acid
SMILESCC(C)CCCCCCCCCC(CCCCCCCCCC(C)C)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C30H58O4/c1-26(2)20-15-11-7-5-9-13-17-23-30(29(33)34,25-19-22-28(31)32)24-18-14-10-6-8-12-16-21-27(3)4/h26-27H,5-25H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyPPGNFMYTRVBVBB-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.65
Rot. Bonds25

About 2,2-bis(10-methylundecyl)hexanedioic acid

2,2-bis(10-methylundecyl)hexanedioic acid (PubChem CID 88541306) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 2,2-bis(10-methylundecyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(10-methylundecyl)hexanedioic acid
PubChem CID88541306
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name2,2-bis(10-methylundecyl)hexanedioic acid
SMILESCC(C)CCCCCCCCCC(CCCCCCCCCC(C)C)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C30H58O4/c1-26(2)20-15-11-7-5-9-13-17-23-30(29(33)34,25-19-22-28(31)32)24-18-14-10-6-8-12-16-21-27(3)4/h26-27H,5-25H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyPPGNFMYTRVBVBB-UHFFFAOYSA-N
XLogP9.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-bis(10-methylundecyl)hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
CID 122455200
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
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(10-methylundecyl)hexanedioic acid?
The IUPAC name of 2,2-bis(10-methylundecyl)hexanedioic acid (CID 88541306) is 2,2-bis(10-methylundecyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(10-methylundecyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(10-methylundecyl)hexanedioic acid is CC(C)CCCCCCCCCC(CCCCCCCCCC(C)C)(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(10-methylundecyl)hexanedioic acid?
The InChIKey is PPGNFMYTRVBVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-26(2)20-15-11-7-5-9-13-17-23-30(29(33)34,25-19-22-28(31)32)24-18-14-10-6-8-12-16-21-27(3)4/h26-27H,5-25H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2,2-bis(10-methylundecyl)hexanedioic acid?
2,2-bis(10-methylundecyl)hexanedioic acid has a molecular weight of 482.79 g/mol, XLogP of 9.65, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(10-methylundecyl)hexanedioic acid is sourced from PubChem (CID 88541306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).