(2-methoxyphenyl) dodecanoate

C19H30O3 — CID 139927041

IUPAC(2-methoxyphenyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccccc1OC
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-16-19(20)22-18-15-13-12-14-17(18)21-2/h12-15H,3-11,16H2,1-2H3
InChIKeyJBSUQANDBBJWRN-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.52
Rot. Bonds12

About (2-methoxyphenyl) dodecanoate

(2-methoxyphenyl) dodecanoate (PubChem CID 139927041) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2-methoxyphenyl) dodecanoate.

Molecular Properties

Compound Name(2-methoxyphenyl) dodecanoate
PubChem CID139927041
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(2-methoxyphenyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccccc1OC
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-16-19(20)22-18-15-13-12-14-17(18)21-2/h12-15H,3-11,16H2,1-2H3
InChIKeyJBSUQANDBBJWRN-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.52
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) octanoate
CID 68908014
(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-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(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

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) dodecanoate?
The IUPAC name of (2-methoxyphenyl) dodecanoate (CID 139927041) is (2-methoxyphenyl) dodecanoate.
What is the SMILES notation for (2-methoxyphenyl) dodecanoate?
The canonical SMILES for (2-methoxyphenyl) dodecanoate is CCCCCCCCCCCC(=O)Oc1ccccc1OC.
What is the InChIKey of (2-methoxyphenyl) dodecanoate?
The InChIKey is JBSUQANDBBJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-16-19(20)22-18-15-13-12-14-17(18)21-2/h12-15H,3-11,16H2,1-2H3.
What are the key properties of (2-methoxyphenyl) dodecanoate?
(2-methoxyphenyl) dodecanoate has a molecular weight of 306.45 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) dodecanoate is sourced from PubChem (CID 139927041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).