(2-methoxyphenyl) octanoate

C15H22O3 — CID 68908014

IUPAC(2-methoxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC
InChIInChI=1S/C15H22O3/c1-3-4-5-6-7-12-15(16)18-14-11-9-8-10-13(14)17-2/h8-11H,3-7,12H2,1-2H3
InChIKeyVRIGPZZVQHAMOT-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.96
Rot. Bonds8

About (2-methoxyphenyl) octanoate

(2-methoxyphenyl) octanoate (PubChem CID 68908014) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2-methoxyphenyl) octanoate.

Molecular Properties

Compound Name(2-methoxyphenyl) octanoate
PubChem CID68908014
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2-methoxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC
InChIInChI=1S/C15H22O3/c1-3-4-5-6-7-12-15(16)18-14-11-9-8-10-13(14)17-2/h8-11H,3-7,12H2,1-2H3
InChIKeyVRIGPZZVQHAMOT-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
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-methoxyphenyl) dodecanoate
CID 139927041
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-propan-2-yloxyphenyl) octanoate
CID 573469
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) octanoate?
The IUPAC name of (2-methoxyphenyl) octanoate (CID 68908014) is (2-methoxyphenyl) octanoate.
What is the SMILES notation for (2-methoxyphenyl) octanoate?
The canonical SMILES for (2-methoxyphenyl) octanoate is CCCCCCCC(=O)Oc1ccccc1OC.
What is the InChIKey of (2-methoxyphenyl) octanoate?
The InChIKey is VRIGPZZVQHAMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-6-7-12-15(16)18-14-11-9-8-10-13(14)17-2/h8-11H,3-7,12H2,1-2H3.
What are the key properties of (2-methoxyphenyl) octanoate?
(2-methoxyphenyl) octanoate has a molecular weight of 250.34 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) octanoate is sourced from PubChem (CID 68908014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).