2,2-dibenzylnonanedioic acid

C23H28O4 — CID 54417441

IUPAC2,2-dibenzylnonanedioic acid
SMILESO=C(O)CCCCCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H28O4/c24-21(25)15-9-1-2-10-16-23(22(26)27,17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H,24,25)(H,26,27)
InChIKeyVYLAVKKRXSTRTH-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.97
Rot. Bonds12

About 2,2-dibenzylnonanedioic acid

2,2-dibenzylnonanedioic acid (PubChem CID 54417441) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2,2-dibenzylnonanedioic acid.

Molecular Properties

Compound Name2,2-dibenzylnonanedioic acid
PubChem CID54417441
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name2,2-dibenzylnonanedioic acid
SMILESO=C(O)CCCCCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H28O4/c24-21(25)15-9-1-2-10-16-23(22(26)27,17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H,24,25)(H,26,27)
InChIKeyVYLAVKKRXSTRTH-UHFFFAOYSA-N
XLogP4.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dibenzylnonanedioic 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-dibenzyltetradecanoic acid
CID 174897332
5-amino-2,2-dibenzylpentanoic acid
CID 175429444
15-phenylpentadecanoic acid
CID 2737151
2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
CID 67739535
3-benzyl-3-decyltridecan-2-one
CID 21201320
2,2-bis(benzoyloxymethyl)heptanedioic acid
CID 69024076
2,2-bis(2-hydroxyethyl)tridecanedioic acid
CID 87535723
2-ethyl-2-propylnonanedioic acid
CID 162230582
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824

Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzylnonanedioic acid?
The IUPAC name of 2,2-dibenzylnonanedioic acid (CID 54417441) is 2,2-dibenzylnonanedioic acid.
What is the SMILES notation for 2,2-dibenzylnonanedioic acid?
The canonical SMILES for 2,2-dibenzylnonanedioic acid is O=C(O)CCCCCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dibenzylnonanedioic acid?
The InChIKey is VYLAVKKRXSTRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c24-21(25)15-9-1-2-10-16-23(22(26)27,17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H,24,25)(H,26,27).
What are the key properties of 2,2-dibenzylnonanedioic acid?
2,2-dibenzylnonanedioic acid has a molecular weight of 368.47 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzylnonanedioic acid is sourced from PubChem (CID 54417441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).