(2-hydroxy-3-methylphenyl) hexanoate

C13H18O3 — CID 101290723

IUPAC(2-hydroxy-3-methylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cccc(C)c1O
InChIInChI=1S/C13H18O3/c1-3-4-5-9-12(14)16-11-8-6-7-10(2)13(11)15/h6-8,15H,3-5,9H2,1-2H3
InChIKeyLAWQHKTWDZKUPD-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.19
Rot. Bonds5

About (2-hydroxy-3-methylphenyl) hexanoate

(2-hydroxy-3-methylphenyl) hexanoate (PubChem CID 101290723) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2-hydroxy-3-methylphenyl) hexanoate.

Molecular Properties

Compound Name(2-hydroxy-3-methylphenyl) hexanoate
PubChem CID101290723
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2-hydroxy-3-methylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cccc(C)c1O
InChIInChI=1S/C13H18O3/c1-3-4-5-9-12(14)16-11-8-6-7-10(2)13(11)15/h6-8,15H,3-5,9H2,1-2H3
InChIKeyLAWQHKTWDZKUPD-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate
CID 15355211
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate
CID 175347318
(2-butylphenyl) heptanoate
CID 174752074

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylphenyl) hexanoate?
The IUPAC name of (2-hydroxy-3-methylphenyl) hexanoate (CID 101290723) is (2-hydroxy-3-methylphenyl) hexanoate.
What is the SMILES notation for (2-hydroxy-3-methylphenyl) hexanoate?
The canonical SMILES for (2-hydroxy-3-methylphenyl) hexanoate is CCCCCC(=O)Oc1cccc(C)c1O.
What is the InChIKey of (2-hydroxy-3-methylphenyl) hexanoate?
The InChIKey is LAWQHKTWDZKUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-9-12(14)16-11-8-6-7-10(2)13(11)15/h6-8,15H,3-5,9H2,1-2H3.
What are the key properties of (2-hydroxy-3-methylphenyl) hexanoate?
(2-hydroxy-3-methylphenyl) hexanoate has a molecular weight of 222.28 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylphenyl) hexanoate is sourced from PubChem (CID 101290723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).