(3-hydroxy-2-pentylphenyl) acetate

C13H18O3 — CID 69325371

IUPAC(3-hydroxy-2-pentylphenyl) acetate
SMILESCCCCCc1c(O)cccc1OC(C)=O
InChIInChI=1S/C13H18O3/c1-3-4-5-7-11-12(15)8-6-9-13(11)16-10(2)14/h6,8-9,15H,3-5,7H2,1-2H3
InChIKeyOBFIETRCMRSKOQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.05
Rot. Bonds5

About (3-hydroxy-2-pentylphenyl) acetate

(3-hydroxy-2-pentylphenyl) acetate (PubChem CID 69325371) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3-hydroxy-2-pentylphenyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-2-pentylphenyl) acetate
PubChem CID69325371
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3-hydroxy-2-pentylphenyl) acetate
SMILESCCCCCc1c(O)cccc1OC(C)=O
InChIInChI=1S/C13H18O3/c1-3-4-5-7-11-12(15)8-6-9-13(11)16-10(2)14/h6,8-9,15H,3-5,7H2,1-2H3
InChIKeyOBFIETRCMRSKOQ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-pentylbenzene-1,3-diol
CID 15007741
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
3-ethoxy-2-pentylphenol;toluene
CID 174953910
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-heptyl-3-methylphenyl) but-2-enoate
CID 70473579
3-ethyl-2-octylphenol
CID 66867297
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
(2-acetyloxyphenyl) 2-(2,6-dihydroxyphenyl)acetate
CID 141429997
[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate
CID 22073300

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-pentylphenyl) acetate?
The IUPAC name of (3-hydroxy-2-pentylphenyl) acetate (CID 69325371) is (3-hydroxy-2-pentylphenyl) acetate.
What is the SMILES notation for (3-hydroxy-2-pentylphenyl) acetate?
The canonical SMILES for (3-hydroxy-2-pentylphenyl) acetate is CCCCCc1c(O)cccc1OC(C)=O.
What is the InChIKey of (3-hydroxy-2-pentylphenyl) acetate?
The InChIKey is OBFIETRCMRSKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-7-11-12(15)8-6-9-13(11)16-10(2)14/h6,8-9,15H,3-5,7H2,1-2H3.
What are the key properties of (3-hydroxy-2-pentylphenyl) acetate?
(3-hydroxy-2-pentylphenyl) acetate 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 (3-hydroxy-2-pentylphenyl) acetate is sourced from PubChem (CID 69325371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).