2-propylbenzene-1,3,5-triol

C9H12O3 — CID 13411724

IUPAC2-propylbenzene-1,3,5-triol
SMILESCCCc1c(O)cc(O)cc1O
InChIInChI=1S/C9H12O3/c1-2-3-7-8(11)4-6(10)5-9(7)12/h4-5,10-12H,2-3H2,1H3
InChIKeyUMYGBDQYZQDXEB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.76
Rot. Bonds2

About 2-propylbenzene-1,3,5-triol

2-propylbenzene-1,3,5-triol (PubChem CID 13411724) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-propylbenzene-1,3,5-triol.

Molecular Properties

Compound Name2-propylbenzene-1,3,5-triol
PubChem CID13411724
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-propylbenzene-1,3,5-triol
SMILESCCCc1c(O)cc(O)cc1O
InChIInChI=1S/C9H12O3/c1-2-3-7-8(11)4-6(10)5-9(7)12/h4-5,10-12H,2-3H2,1H3
InChIKeyUMYGBDQYZQDXEB-UHFFFAOYSA-N
XLogP1.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,4,6-trihydroxyphenyl)ethyl]benzene-1,3,5-triol
CID 90416964
5-methyl-2-propylbenzene-1,3-diol
CID 12529753
2,4-bis(prop-2-enyl)benzene-1,3,5-triol;2,4-dipropylbenzene-1,3,5-triol;2-prop-2-enylbenzene-1,3,5-triol;2-propylbenzene-1,3,5-triol
CID 160780872
5-propylbenzene-1,3-diol
CID 3083600
2-ethylbenzene-1,3-diol;2-propylbenzene-1,3-diol
CID 159775903
3-(2,4,6-trihydroxyphenyl)propanenitrile
CID 130034058
2-[2-(4-hydroxyphenyl)ethyl]benzene-1,3,5-triol
CID 163472366
2-[(3,5-dihydroxy-2-propylphenoxy)methyl]-4-prop-2-enylbenzene-1,3,5-triol
CID 154951443
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
2-ethyl-3-methyl-4,5-dipropylphenol
CID 139832159
5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol
CID 74380181
1-(2,4-dihydroxy-6-propylphenyl)ethanone
CID 131973876

Frequently Asked Questions

What is the IUPAC name of 2-propylbenzene-1,3,5-triol?
The IUPAC name of 2-propylbenzene-1,3,5-triol (CID 13411724) is 2-propylbenzene-1,3,5-triol.
What is the SMILES notation for 2-propylbenzene-1,3,5-triol?
The canonical SMILES for 2-propylbenzene-1,3,5-triol is CCCc1c(O)cc(O)cc1O.
What is the InChIKey of 2-propylbenzene-1,3,5-triol?
The InChIKey is UMYGBDQYZQDXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-7-8(11)4-6(10)5-9(7)12/h4-5,10-12H,2-3H2,1H3.
What are the key properties of 2-propylbenzene-1,3,5-triol?
2-propylbenzene-1,3,5-triol has a molecular weight of 168.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylbenzene-1,3,5-triol is sourced from PubChem (CID 13411724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).