(4-butyl-3-hydroxyphenyl) propanoate

C13H18O3 — CID 175351679

IUPAC(4-butyl-3-hydroxyphenyl) propanoate
SMILESCCCCc1ccc(OC(=O)CC)cc1O
InChIInChI=1S/C13H18O3/c1-3-5-6-10-7-8-11(9-12(10)14)16-13(15)4-2/h7-9,14H,3-6H2,1-2H3
InChIKeyIGBBDNONEGWPSD-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.05
Rot. Bonds5

About (4-butyl-3-hydroxyphenyl) propanoate

(4-butyl-3-hydroxyphenyl) propanoate (PubChem CID 175351679) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4-butyl-3-hydroxyphenyl) propanoate.

Molecular Properties

Compound Name(4-butyl-3-hydroxyphenyl) propanoate
PubChem CID175351679
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4-butyl-3-hydroxyphenyl) propanoate
SMILESCCCCc1ccc(OC(=O)CC)cc1O
InChIInChI=1S/C13H18O3/c1-3-5-6-10-7-8-11(9-12(10)14)16-13(15)4-2/h7-9,14H,3-6H2,1-2H3
InChIKeyIGBBDNONEGWPSD-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
(4-bromo-3-hydroxyphenyl) propanoate
CID 101452598
5-ethoxy-2-hexylphenol
CID 3021981
(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
CID 159183845
2-butyl-5-(4-butyl-3-hydroxyphenyl)phenol
CID 22954449
4-tricosylbenzene-1,3-diol
CID 101133990
5-methoxy-2-propylphenol
CID 12836519
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
[3-methyl-4-(2-methylpropyl)phenyl] propanoate
CID 151861053
2-butyl-5-pentadecylphenol
CID 175271686
3-hydroxy-4-undecylbenzoic acid
CID 101311225

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-hydroxyphenyl) propanoate?
The IUPAC name of (4-butyl-3-hydroxyphenyl) propanoate (CID 175351679) is (4-butyl-3-hydroxyphenyl) propanoate.
What is the SMILES notation for (4-butyl-3-hydroxyphenyl) propanoate?
The canonical SMILES for (4-butyl-3-hydroxyphenyl) propanoate is CCCCc1ccc(OC(=O)CC)cc1O.
What is the InChIKey of (4-butyl-3-hydroxyphenyl) propanoate?
The InChIKey is IGBBDNONEGWPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-5-6-10-7-8-11(9-12(10)14)16-13(15)4-2/h7-9,14H,3-6H2,1-2H3.
What are the key properties of (4-butyl-3-hydroxyphenyl) propanoate?
(4-butyl-3-hydroxyphenyl) propanoate has a molecular weight of 222.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3-hydroxyphenyl) propanoate is sourced from PubChem (CID 175351679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).