2-decyl-5-nonylbenzene-1,3-diol

C25H44O2 — CID 174774661

IUPAC2-decyl-5-nonylbenzene-1,3-diol
SMILESCCCCCCCCCCc1c(O)cc(CCCCCCCCC)cc1O
InChIInChI=1S/C25H44O2/c1-3-5-7-9-11-13-15-17-19-23-24(26)20-22(21-25(23)27)18-16-14-12-10-8-6-4-2/h20-21,26-27H,3-19H2,1-2H3
InChIKeyKNLJQVJKLYPMQA-UHFFFAOYSA-N
MW376.63 g/mol
LogP8.07
Rot. Bonds17

About 2-decyl-5-nonylbenzene-1,3-diol

2-decyl-5-nonylbenzene-1,3-diol (PubChem CID 174774661) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-decyl-5-nonylbenzene-1,3-diol.

Molecular Properties

Compound Name2-decyl-5-nonylbenzene-1,3-diol
PubChem CID174774661
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name2-decyl-5-nonylbenzene-1,3-diol
SMILESCCCCCCCCCCc1c(O)cc(CCCCCCCCC)cc1O
InChIInChI=1S/C25H44O2/c1-3-5-7-9-11-13-15-17-19-23-24(26)20-22(21-25(23)27)18-16-14-12-10-8-6-4-2/h20-21,26-27H,3-19H2,1-2H3
InChIKeyKNLJQVJKLYPMQA-UHFFFAOYSA-N
XLogP8.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.07
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

5-hexylbenzene-1,2,3-triol
CID 54026211
CID 175900742
CID 175900742
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2-methyl-4-octadecylphenol
CID 3022311
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
2,6-dimethyl-4-pentylphenol
CID 22625507
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
2-ethyl-5-nonylphenol
CID 54394722
2-butyl-5-pentadecylphenol
CID 175271686
2-iodo-5-pentadecylphenol
CID 11953466

Frequently Asked Questions

What is the IUPAC name of 2-decyl-5-nonylbenzene-1,3-diol?
The IUPAC name of 2-decyl-5-nonylbenzene-1,3-diol (CID 174774661) is 2-decyl-5-nonylbenzene-1,3-diol.
What is the SMILES notation for 2-decyl-5-nonylbenzene-1,3-diol?
The canonical SMILES for 2-decyl-5-nonylbenzene-1,3-diol is CCCCCCCCCCc1c(O)cc(CCCCCCCCC)cc1O.
What is the InChIKey of 2-decyl-5-nonylbenzene-1,3-diol?
The InChIKey is KNLJQVJKLYPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-3-5-7-9-11-13-15-17-19-23-24(26)20-22(21-25(23)27)18-16-14-12-10-8-6-4-2/h20-21,26-27H,3-19H2,1-2H3.
What are the key properties of 2-decyl-5-nonylbenzene-1,3-diol?
2-decyl-5-nonylbenzene-1,3-diol has a molecular weight of 376.63 g/mol, XLogP of 8.07, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-5-nonylbenzene-1,3-diol is sourced from PubChem (CID 174774661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).