4,4-bis(4-hydroxyphenyl)heptadecanoic acid

C29H42O4 — CID 68655548

IUPAC4,4-bis(4-hydroxyphenyl)heptadecanoic acid
SMILESCCCCCCCCCCCCCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C29H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-22-29(23-21-28(32)33,24-13-17-26(30)18-14-24)25-15-19-27(31)20-16-25/h13-20,30-31H,2-12,21-23H2,1H3,(H,32,33)
InChIKeyGBUMTSQQGAIXNH-UHFFFAOYSA-N
MW454.65 g/mol
LogP7.95
Rot. Bonds17

About 4,4-bis(4-hydroxyphenyl)heptadecanoic acid

4,4-bis(4-hydroxyphenyl)heptadecanoic acid (PubChem CID 68655548) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is 4,4-bis(4-hydroxyphenyl)heptadecanoic acid.

Molecular Properties

Compound Name4,4-bis(4-hydroxyphenyl)heptadecanoic acid
PubChem CID68655548
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name4,4-bis(4-hydroxyphenyl)heptadecanoic acid
SMILESCCCCCCCCCCCCCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C29H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-22-29(23-21-28(32)33,24-13-17-26(30)18-14-24)25-15-19-27(31)20-16-25/h13-20,30-31H,2-12,21-23H2,1H3,(H,32,33)
InChIKeyGBUMTSQQGAIXNH-UHFFFAOYSA-N
XLogP7.95
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol
CID 139639448
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
15-phenylnonacosan-15-ylbenzene
CID 141310981
calcium;hydride;octadecanoic acid;phenol
CID 173411979
4-aminophenol;dodecanoic acid
CID 157063847
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-[1-hydroxy-1-(4-hydroxyphenyl)hexyl]phenol
CID 176549598
4-(2-phenyloctan-2-yl)phenol
CID 174541966
2,2-bis(4-hydroxyphenyl)nonanedioic acid
CID 68957715
10-(4-hydroxyphenyl)-10-methyl-11-oxoundecanoic acid
CID 138723448
4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid
CID 126649811

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-hydroxyphenyl)heptadecanoic acid?
The IUPAC name of 4,4-bis(4-hydroxyphenyl)heptadecanoic acid (CID 68655548) is 4,4-bis(4-hydroxyphenyl)heptadecanoic acid.
What is the SMILES notation for 4,4-bis(4-hydroxyphenyl)heptadecanoic acid?
The canonical SMILES for 4,4-bis(4-hydroxyphenyl)heptadecanoic acid is CCCCCCCCCCCCCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4,4-bis(4-hydroxyphenyl)heptadecanoic acid?
The InChIKey is GBUMTSQQGAIXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-22-29(23-21-28(32)33,24-13-17-26(30)18-14-24)25-15-19-27(31)20-16-25/h13-20,30-31H,2-12,21-23H2,1H3,(H,32,33).
What are the key properties of 4,4-bis(4-hydroxyphenyl)heptadecanoic acid?
4,4-bis(4-hydroxyphenyl)heptadecanoic acid has a molecular weight of 454.65 g/mol, XLogP of 7.95, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-hydroxyphenyl)heptadecanoic acid is sourced from PubChem (CID 68655548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).