4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid

C37H58O4 — CID 154091937

IUPAC4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid
SMILESCCCCCc1cc(C(C)(CCC(=O)O)c2cc(CCCCC)c(O)cc2CCCCC)c(CCCCC)cc1O
InChIInChI=1S/C37H58O4/c1-6-10-14-18-28-26-34(38)30(20-16-12-8-3)24-32(28)37(5,23-22-36(40)41)33-25-31(21-17-13-9-4)35(39)27-29(33)19-15-11-7-2/h24-27,38-39H,6-23H2,1-5H3,(H,40,41)
InChIKeyDNURBLFAGSIRFO-UHFFFAOYSA-N
MW566.87 g/mol
LogP10.20
Rot. Bonds21

About 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid

4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid (PubChem CID 154091937) has the molecular formula C37H58O4 and a molecular weight of 566.87 g/mol. Its IUPAC name is 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid.

Molecular Properties

Compound Name4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid
PubChem CID154091937
Molecular FormulaC37H58O4
Molecular Weight566.87 g/mol
Exact Mass566.43
IUPAC Name4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid
SMILESCCCCCc1cc(C(C)(CCC(=O)O)c2cc(CCCCC)c(O)cc2CCCCC)c(CCCCC)cc1O
InChIInChI=1S/C37H58O4/c1-6-10-14-18-28-26-34(38)30(20-16-12-8-3)24-32(28)37(5,23-22-36(40)41)33-25-31(21-17-13-9-4)35(39)27-29(33)19-15-11-7-2/h24-27,38-39H,6-23H2,1-5H3,(H,40,41)
InChIKeyDNURBLFAGSIRFO-UHFFFAOYSA-N
XLogP10.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic 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

10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4,5-didecylbenzene-1,2-diol
CID 15667809
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate
CID 23693691
4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
CID 54404280
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
CID 163939589

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid?
The IUPAC name of 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid (CID 154091937) is 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid.
What is the SMILES notation for 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid?
The canonical SMILES for 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid is CCCCCc1cc(C(C)(CCC(=O)O)c2cc(CCCCC)c(O)cc2CCCCC)c(CCCCC)cc1O.
What is the InChIKey of 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid?
The InChIKey is DNURBLFAGSIRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O4/c1-6-10-14-18-28-26-34(38)30(20-16-12-8-3)24-32(28)37(5,23-22-36(40)41)33-25-31(21-17-13-9-4)35(39)27-29(33)19-15-11-7-2/h24-27,38-39H,6-23H2,1-5H3,(H,40,41).
What are the key properties of 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid?
4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid has a molecular weight of 566.87 g/mol, XLogP of 10.20, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid is sourced from PubChem (CID 154091937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).