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

C29H56O4 — CID 88541395

IUPAC2,2-bis(10-methylundecyl)pentanedioic acid
SMILESCC(C)CCCCCCCCCC(CCCCCCCCCC(C)C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C29H56O4/c1-25(2)19-15-11-7-5-9-13-17-22-29(28(32)33,24-21-27(30)31)23-18-14-10-6-8-12-16-20-26(3)4/h25-26H,5-24H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFCOYAYJBIFZZQC-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.26
Rot. Bonds24

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

2,2-bis(10-methylundecyl)pentanedioic acid (PubChem CID 88541395) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2,2-bis(10-methylundecyl)pentanedioic acid.

Molecular Properties

Compound Name2,2-bis(10-methylundecyl)pentanedioic acid
PubChem CID88541395
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2,2-bis(10-methylundecyl)pentanedioic acid
SMILESCC(C)CCCCCCCCCC(CCCCCCCCCC(C)C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C29H56O4/c1-25(2)19-15-11-7-5-9-13-17-22-29(28(32)33,24-21-27(30)31)23-18-14-10-6-8-12-16-20-26(3)4/h25-26H,5-24H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFCOYAYJBIFZZQC-UHFFFAOYSA-N
XLogP9.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-diethyl-8-methylnonanoic acid
CID 162011616
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
CID 122455200
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
CID 91372377
7,7,14-trimethylpentadecanoic acid
CID 91490028
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
16-methylheptadecanoic acid
CID 87200881
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(10-methylundecyl)pentanedioic acid?
The IUPAC name of 2,2-bis(10-methylundecyl)pentanedioic acid (CID 88541395) is 2,2-bis(10-methylundecyl)pentanedioic acid.
What is the SMILES notation for 2,2-bis(10-methylundecyl)pentanedioic acid?
The canonical SMILES for 2,2-bis(10-methylundecyl)pentanedioic acid is CC(C)CCCCCCCCCC(CCCCCCCCCC(C)C)(CCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(10-methylundecyl)pentanedioic acid?
The InChIKey is FCOYAYJBIFZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-25(2)19-15-11-7-5-9-13-17-22-29(28(32)33,24-21-27(30)31)23-18-14-10-6-8-12-16-20-26(3)4/h25-26H,5-24H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2,2-bis(10-methylundecyl)pentanedioic acid?
2,2-bis(10-methylundecyl)pentanedioic acid has a molecular weight of 468.76 g/mol, XLogP of 9.26, 24 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)pentanedioic acid is sourced from PubChem (CID 88541395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).