4-tricosylbenzene-1,3-diol

C29H52O2 — CID 101133990

IUPAC4-tricosylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1ccc(O)cc1O
InChIInChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(30)26-29(27)31/h24-26,30-31H,2-23H2,1H3
InChIKeyMSGLBEPHYZSTDG-UHFFFAOYSA-N
MW432.73 g/mol
LogP9.85
Rot. Bonds22

About 4-tricosylbenzene-1,3-diol

4-tricosylbenzene-1,3-diol (PubChem CID 101133990) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is 4-tricosylbenzene-1,3-diol.

Molecular Properties

Compound Name4-tricosylbenzene-1,3-diol
PubChem CID101133990
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name4-tricosylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1ccc(O)cc1O
InChIInChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(30)26-29(27)31/h24-26,30-31H,2-23H2,1H3
InChIKeyMSGLBEPHYZSTDG-UHFFFAOYSA-N
XLogP9.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

anthracene;4-octadecylbenzene-1,3-diol
CID 88648035
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
3-methyl-4-octylphenol
CID 67863636
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806
2-butyl-5-pentadecylphenol
CID 175271686
5-amino-2-nonylphenol
CID 152595596
5-chloro-2-dodecylphenol
CID 102279992
5-ethoxy-2-hexylphenol
CID 3021981
4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
5,6-dihexylnaphthalen-2-ol
CID 67259351

Frequently Asked Questions

What is the IUPAC name of 4-tricosylbenzene-1,3-diol?
The IUPAC name of 4-tricosylbenzene-1,3-diol (CID 101133990) is 4-tricosylbenzene-1,3-diol.
What is the SMILES notation for 4-tricosylbenzene-1,3-diol?
The canonical SMILES for 4-tricosylbenzene-1,3-diol is CCCCCCCCCCCCCCCCCCCCCCCc1ccc(O)cc1O.
What is the InChIKey of 4-tricosylbenzene-1,3-diol?
The InChIKey is MSGLBEPHYZSTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(30)26-29(27)31/h24-26,30-31H,2-23H2,1H3.
What are the key properties of 4-tricosylbenzene-1,3-diol?
4-tricosylbenzene-1,3-diol has a molecular weight of 432.73 g/mol, XLogP of 9.85, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tricosylbenzene-1,3-diol is sourced from PubChem (CID 101133990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).