propyl 3-(3-hydroxypropyl)benzoate

C13H18O3 — CID 10443536

IUPACpropyl 3-(3-hydroxypropyl)benzoate
SMILESCCCOC(=O)c1cccc(CCCO)c1
InChIInChI=1S/C13H18O3/c1-2-9-16-13(15)12-7-3-5-11(10-12)6-4-8-14/h3,5,7,10,14H,2,4,6,8-9H2,1H3
InChIKeyUJFFQLNRVMYVDI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.18
Rot. Bonds6

About propyl 3-(3-hydroxypropyl)benzoate

propyl 3-(3-hydroxypropyl)benzoate (PubChem CID 10443536) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propyl 3-(3-hydroxypropyl)benzoate.

Molecular Properties

Compound Namepropyl 3-(3-hydroxypropyl)benzoate
PubChem CID10443536
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropyl 3-(3-hydroxypropyl)benzoate
SMILESCCCOC(=O)c1cccc(CCCO)c1
InChIInChI=1S/C13H18O3/c1-2-9-16-13(15)12-7-3-5-11(10-12)6-4-8-14/h3,5,7,10,14H,2,4,6,8-9H2,1H3
InChIKeyUJFFQLNRVMYVDI-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-decoxyethyl 3-butylbenzoate
CID 140608717
propyl 3-(methoxymethyl)benzoate
CID 78846700
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
CID 134383316
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582431
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3-hydroxypropyl)benzoate?
The IUPAC name of propyl 3-(3-hydroxypropyl)benzoate (CID 10443536) is propyl 3-(3-hydroxypropyl)benzoate.
What is the SMILES notation for propyl 3-(3-hydroxypropyl)benzoate?
The canonical SMILES for propyl 3-(3-hydroxypropyl)benzoate is CCCOC(=O)c1cccc(CCCO)c1.
What is the InChIKey of propyl 3-(3-hydroxypropyl)benzoate?
The InChIKey is UJFFQLNRVMYVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-9-16-13(15)12-7-3-5-11(10-12)6-4-8-14/h3,5,7,10,14H,2,4,6,8-9H2,1H3.
What are the key properties of propyl 3-(3-hydroxypropyl)benzoate?
propyl 3-(3-hydroxypropyl)benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3-hydroxypropyl)benzoate is sourced from PubChem (CID 10443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).