4-(13-methyltetradecyl)benzene-1,3-diol

C21H36O2 — CID 10268006

IUPAC4-(13-methyltetradecyl)benzene-1,3-diol
SMILESCC(C)CCCCCCCCCCCCc1ccc(O)cc1O
InChIInChI=1S/C21H36O2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(22)17-21(19)23/h15-18,22-23H,3-14H2,1-2H3
InChIKeyIMROOLJKPDWBIK-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.59
Rot. Bonds13

About 4-(13-methyltetradecyl)benzene-1,3-diol

4-(13-methyltetradecyl)benzene-1,3-diol (PubChem CID 10268006) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 4-(13-methyltetradecyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(13-methyltetradecyl)benzene-1,3-diol
PubChem CID10268006
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name4-(13-methyltetradecyl)benzene-1,3-diol
SMILESCC(C)CCCCCCCCCCCCc1ccc(O)cc1O
InChIInChI=1S/C21H36O2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(22)17-21(19)23/h15-18,22-23H,3-14H2,1-2H3
InChIKeyIMROOLJKPDWBIK-UHFFFAOYSA-N
XLogP6.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.59
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

4-tricosylbenzene-1,3-diol
CID 101133990
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
4-(3-hydroxybutyl)benzene-1,3-diol
CID 71768563
4-methyl-2-(10-methylundecyl)phenol
CID 19895157
2,6-bis(6-methylheptyl)phenol
CID 14252215
anthracene;4-octadecylbenzene-1,3-diol
CID 88648035
CID 172851102
CID 172851102
3-fluoro-4-(3-methylbutyl)phenol
CID 59755829
2-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 10385750
4-(6,10,14-trimethylpentadecyl)phenol
CID 152684433
3-butyl-4-methylphenol;2-methylhexane
CID 142056802
4-[2-(methylamino)propyl]benzene-1,3-diol
CID 84732352

Frequently Asked Questions

What is the IUPAC name of 4-(13-methyltetradecyl)benzene-1,3-diol?
The IUPAC name of 4-(13-methyltetradecyl)benzene-1,3-diol (CID 10268006) is 4-(13-methyltetradecyl)benzene-1,3-diol.
What is the SMILES notation for 4-(13-methyltetradecyl)benzene-1,3-diol?
The canonical SMILES for 4-(13-methyltetradecyl)benzene-1,3-diol is CC(C)CCCCCCCCCCCCc1ccc(O)cc1O.
What is the InChIKey of 4-(13-methyltetradecyl)benzene-1,3-diol?
The InChIKey is IMROOLJKPDWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(22)17-21(19)23/h15-18,22-23H,3-14H2,1-2H3.
What are the key properties of 4-(13-methyltetradecyl)benzene-1,3-diol?
4-(13-methyltetradecyl)benzene-1,3-diol has a molecular weight of 320.52 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-methyltetradecyl)benzene-1,3-diol is sourced from PubChem (CID 10268006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).