2-pentylbenzene-1,3-diol

C11H16O2 — CID 15007741

IUPAC2-pentylbenzene-1,3-diol
SMILESCCCCCc1c(O)cccc1O
InChIInChI=1S/C11H16O2/c1-2-3-4-6-9-10(12)7-5-8-11(9)13/h5,7-8,12-13H,2-4,6H2,1H3
InChIKeyNNMJZXNLJQLBPC-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.83
Rot. Bonds4

About 2-pentylbenzene-1,3-diol

2-pentylbenzene-1,3-diol (PubChem CID 15007741) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-pentylbenzene-1,3-diol
PubChem CID15007741
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-pentylbenzene-1,3-diol
SMILESCCCCCc1c(O)cccc1O
InChIInChI=1S/C11H16O2/c1-2-3-4-6-9-10(12)7-5-8-11(9)13/h5,7-8,12-13H,2-4,6H2,1H3
InChIKeyNNMJZXNLJQLBPC-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.83
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-hexyl-3-methylphenol
CID 28322
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-di(nonadecyl)phenol
CID 151687635
3-amino-2-decylphenol
CID 70595254
3-ethyl-2-octylphenol
CID 66867297
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
3-chloro-2-heptylphenol
CID 71090054
2-butyl-3-methylphenol
CID 174788119
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
2-methyl-3-octylbenzene-1,4-diol
CID 67742656

Frequently Asked Questions

What is the IUPAC name of 2-pentylbenzene-1,3-diol?
The IUPAC name of 2-pentylbenzene-1,3-diol (CID 15007741) is 2-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-pentylbenzene-1,3-diol?
The canonical SMILES for 2-pentylbenzene-1,3-diol is CCCCCc1c(O)cccc1O.
What is the InChIKey of 2-pentylbenzene-1,3-diol?
The InChIKey is NNMJZXNLJQLBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-6-9-10(12)7-5-8-11(9)13/h5,7-8,12-13H,2-4,6H2,1H3.
What are the key properties of 2-pentylbenzene-1,3-diol?
2-pentylbenzene-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylbenzene-1,3-diol is sourced from PubChem (CID 15007741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).