5-heptadecyl-4-methylbenzene-1,3-diol

C24H42O2 — CID 123730698

IUPAC5-heptadecyl-4-methylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1C
InChIInChI=1S/C24H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)20-24(26)21(22)2/h19-20,25-26H,3-18H2,1-2H3
InChIKeyCPQWXVTULMBPEA-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.82
Rot. Bonds16

About 5-heptadecyl-4-methylbenzene-1,3-diol

5-heptadecyl-4-methylbenzene-1,3-diol (PubChem CID 123730698) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 5-heptadecyl-4-methylbenzene-1,3-diol.

Molecular Properties

Compound Name5-heptadecyl-4-methylbenzene-1,3-diol
PubChem CID123730698
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name5-heptadecyl-4-methylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1C
InChIInChI=1S/C24H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)20-24(26)21(22)2/h19-20,25-26H,3-18H2,1-2H3
InChIKeyCPQWXVTULMBPEA-UHFFFAOYSA-N
XLogP7.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.82
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

2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
4-chloro-3,5-diheptylphenol
CID 67689522
4,5-didecylbenzene-1,2-diol
CID 15667809
5-ethyl-4-methylbenzene-1,3-diol
CID 12815574
4-tricosylbenzene-1,3-diol
CID 101133990
3,5-dibutyl-2-methylphenol
CID 10285910
2-tridecylbenzene-1,4-diol
CID 19033717
5-butyl-2,3,4-trimethylphenol
CID 150949737
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70568956
CID 70568956
CID 70369806
CID 70369806

Frequently Asked Questions

What is the IUPAC name of 5-heptadecyl-4-methylbenzene-1,3-diol?
The IUPAC name of 5-heptadecyl-4-methylbenzene-1,3-diol (CID 123730698) is 5-heptadecyl-4-methylbenzene-1,3-diol.
What is the SMILES notation for 5-heptadecyl-4-methylbenzene-1,3-diol?
The canonical SMILES for 5-heptadecyl-4-methylbenzene-1,3-diol is CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1C.
What is the InChIKey of 5-heptadecyl-4-methylbenzene-1,3-diol?
The InChIKey is CPQWXVTULMBPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)20-24(26)21(22)2/h19-20,25-26H,3-18H2,1-2H3.
What are the key properties of 5-heptadecyl-4-methylbenzene-1,3-diol?
5-heptadecyl-4-methylbenzene-1,3-diol has a molecular weight of 362.60 g/mol, XLogP of 7.82, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptadecyl-4-methylbenzene-1,3-diol is sourced from PubChem (CID 123730698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).