2-(2-methylundecyl)-2-propanoyltridecanedioic acid

C28H52O5 — CID 122432169

IUPAC2-(2-methylundecyl)-2-propanoyltridecanedioic acid
SMILESCCCCCCCCCC(C)CC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)CC
InChIInChI=1S/C28H52O5/c1-4-6-7-8-11-14-17-20-24(3)23-28(27(32)33,25(29)5-2)22-19-16-13-10-9-12-15-18-21-26(30)31/h24H,4-23H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyLZOHDPXKMWDWRV-UHFFFAOYSA-N
MW468.72 g/mol
LogP8.19
Rot. Bonds24

About 2-(2-methylundecyl)-2-propanoyltridecanedioic acid

2-(2-methylundecyl)-2-propanoyltridecanedioic acid (PubChem CID 122432169) has the molecular formula C28H52O5 and a molecular weight of 468.72 g/mol. Its IUPAC name is 2-(2-methylundecyl)-2-propanoyltridecanedioic acid.

Molecular Properties

Compound Name2-(2-methylundecyl)-2-propanoyltridecanedioic acid
PubChem CID122432169
Molecular FormulaC28H52O5
Molecular Weight468.72 g/mol
Exact Mass468.38
IUPAC Name2-(2-methylundecyl)-2-propanoyltridecanedioic acid
SMILESCCCCCCCCCC(C)CC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)CC
InChIInChI=1S/C28H52O5/c1-4-6-7-8-11-14-17-20-24(3)23-28(27(32)33,25(29)5-2)22-19-16-13-10-9-12-15-18-21-26(30)31/h24H,4-23H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyLZOHDPXKMWDWRV-UHFFFAOYSA-N
XLogP8.19
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
CID 167695436
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
tridecane-1,3,3-tricarboxylic acid
CID 154094669

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylundecyl)-2-propanoyltridecanedioic acid?
The IUPAC name of 2-(2-methylundecyl)-2-propanoyltridecanedioic acid (CID 122432169) is 2-(2-methylundecyl)-2-propanoyltridecanedioic acid.
What is the SMILES notation for 2-(2-methylundecyl)-2-propanoyltridecanedioic acid?
The canonical SMILES for 2-(2-methylundecyl)-2-propanoyltridecanedioic acid is CCCCCCCCCC(C)CC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)CC.
What is the InChIKey of 2-(2-methylundecyl)-2-propanoyltridecanedioic acid?
The InChIKey is LZOHDPXKMWDWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O5/c1-4-6-7-8-11-14-17-20-24(3)23-28(27(32)33,25(29)5-2)22-19-16-13-10-9-12-15-18-21-26(30)31/h24H,4-23H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-(2-methylundecyl)-2-propanoyltridecanedioic acid?
2-(2-methylundecyl)-2-propanoyltridecanedioic acid has a molecular weight of 468.72 g/mol, XLogP of 8.19, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylundecyl)-2-propanoyltridecanedioic acid is sourced from PubChem (CID 122432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).