benzene-1,2-diol;propyl 4-hydroxybenzoate

C16H18O5 — CID 70157897

IUPACbenzene-1,2-diol;propyl 4-hydroxybenzoate
SMILESCCCOC(=O)c1ccc(O)cc1.Oc1ccccc1O
InChIInChI=1S/C10H12O3.C6H6O2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;7-5-3-1-2-4-6(5)8/h3-6,11H,2,7H2,1H3;1-4,7-8H
InChIKeyNRILPPXQOGLUAK-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.06
Rot. Bonds3

About benzene-1,2-diol;propyl 4-hydroxybenzoate

benzene-1,2-diol;propyl 4-hydroxybenzoate (PubChem CID 70157897) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is benzene-1,2-diol;propyl 4-hydroxybenzoate.

Molecular Properties

Compound Namebenzene-1,2-diol;propyl 4-hydroxybenzoate
PubChem CID70157897
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namebenzene-1,2-diol;propyl 4-hydroxybenzoate
SMILESCCCOC(=O)c1ccc(O)cc1.Oc1ccccc1O
InChIInChI=1S/C10H12O3.C6H6O2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;7-5-3-1-2-4-6(5)8/h3-6,11H,2,7H2,1H3;1-4,7-8H
InChIKeyNRILPPXQOGLUAK-UHFFFAOYSA-N
XLogP3.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
butyl 4-hydroxybenzoate;2-hydroxybenzamide
CID 67614502
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
4-propylbenzoic acid;propyl 4-hydroxybenzoate
CID 158237935

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;propyl 4-hydroxybenzoate?
The IUPAC name of benzene-1,2-diol;propyl 4-hydroxybenzoate (CID 70157897) is benzene-1,2-diol;propyl 4-hydroxybenzoate.
What is the SMILES notation for benzene-1,2-diol;propyl 4-hydroxybenzoate?
The canonical SMILES for benzene-1,2-diol;propyl 4-hydroxybenzoate is CCCOC(=O)c1ccc(O)cc1.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;propyl 4-hydroxybenzoate?
The InChIKey is NRILPPXQOGLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C6H6O2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;7-5-3-1-2-4-6(5)8/h3-6,11H,2,7H2,1H3;1-4,7-8H.
What are the key properties of benzene-1,2-diol;propyl 4-hydroxybenzoate?
benzene-1,2-diol;propyl 4-hydroxybenzoate has a molecular weight of 290.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;propyl 4-hydroxybenzoate is sourced from PubChem (CID 70157897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).