4,6-di(undecoxy)benzene-1,3-dicarboxylic acid

C30H50O6 — CID 101148089

IUPAC4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCOc1cc(OCCCCCCCCCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C30H50O6/c1-3-5-7-9-11-13-15-17-19-21-35-27-24-28(26(30(33)34)23-25(27)29(31)32)36-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyMVQNBTHJGPQARG-UHFFFAOYSA-N
MW506.72 g/mol
LogP8.90
Rot. Bonds24

About 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid

4,6-di(undecoxy)benzene-1,3-dicarboxylic acid (PubChem CID 101148089) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
PubChem CID101148089
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCOc1cc(OCCCCCCCCCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C30H50O6/c1-3-5-7-9-11-13-15-17-19-21-35-27-24-28(26(30(33)34)23-25(27)29(31)32)36-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyMVQNBTHJGPQARG-UHFFFAOYSA-N
XLogP8.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6-di(undecoxy)benzene-1,3-dicarboxylic 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

2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2,5-didodecoxybenzoic acid
CID 168826367
2-octadecoxyterephthalic acid
CID 142668937
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-pentoxyterephthalic acid
CID 86182031
5-bromo-2-nonoxybenzoic acid
CID 43129492
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-fluoro-2-nonoxybenzoic acid
CID 115297915
4-amino-2-nonoxybenzoic acid
CID 106954713
5-iodo-2-pentoxybenzoic acid
CID 82996012
2-amino-5-heptoxybenzoic acid
CID 54888058

Frequently Asked Questions

What is the IUPAC name of 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid (CID 101148089) is 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid is CCCCCCCCCCCOc1cc(OCCCCCCCCCCC)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is MVQNBTHJGPQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-3-5-7-9-11-13-15-17-19-21-35-27-24-28(26(30(33)34)23-25(27)29(31)32)36-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid?
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 506.72 g/mol, XLogP of 8.90, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(undecoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101148089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).