2,3,5-triheptylbenzene-1,4-diol

C27H48O2 — CID 139946372

IUPAC2,3,5-triheptylbenzene-1,4-diol
SMILESCCCCCCCc1cc(O)c(CCCCCCC)c(CCCCCCC)c1O
InChIInChI=1S/C27H48O2/c1-4-7-10-13-16-19-23-22-26(28)24(20-17-14-11-8-5-2)25(27(23)29)21-18-15-12-9-6-3/h22,28-29H,4-21H2,1-3H3
InChIKeyBKYWXCITGZDWGZ-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.64
Rot. Bonds18

About 2,3,5-triheptylbenzene-1,4-diol

2,3,5-triheptylbenzene-1,4-diol (PubChem CID 139946372) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2,3,5-triheptylbenzene-1,4-diol.

Molecular Properties

Compound Name2,3,5-triheptylbenzene-1,4-diol
PubChem CID139946372
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name2,3,5-triheptylbenzene-1,4-diol
SMILESCCCCCCCc1cc(O)c(CCCCCCC)c(CCCCCCC)c1O
InChIInChI=1S/C27H48O2/c1-4-7-10-13-16-19-23-22-26(28)24(20-17-14-11-8-5-2)25(27(23)29)21-18-15-12-9-6-3/h22,28-29H,4-21H2,1-3H3
InChIKeyBKYWXCITGZDWGZ-UHFFFAOYSA-N
XLogP8.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2,3,4,5-tetradodecylphenol
CID 21465809
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
CID 151617325
4,5-didecylbenzene-1,2-diol
CID 15667809
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol
CID 141154248
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2,6-di(undecyl)benzene-1,4-diol
CID 139946395

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triheptylbenzene-1,4-diol?
The IUPAC name of 2,3,5-triheptylbenzene-1,4-diol (CID 139946372) is 2,3,5-triheptylbenzene-1,4-diol.
What is the SMILES notation for 2,3,5-triheptylbenzene-1,4-diol?
The canonical SMILES for 2,3,5-triheptylbenzene-1,4-diol is CCCCCCCc1cc(O)c(CCCCCCC)c(CCCCCCC)c1O.
What is the InChIKey of 2,3,5-triheptylbenzene-1,4-diol?
The InChIKey is BKYWXCITGZDWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-4-7-10-13-16-19-23-22-26(28)24(20-17-14-11-8-5-2)25(27(23)29)21-18-15-12-9-6-3/h22,28-29H,4-21H2,1-3H3.
What are the key properties of 2,3,5-triheptylbenzene-1,4-diol?
2,3,5-triheptylbenzene-1,4-diol has a molecular weight of 404.68 g/mol, XLogP of 8.64, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triheptylbenzene-1,4-diol is sourced from PubChem (CID 139946372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).