(3-methoxyphenyl)methyl hexadecanoate

C24H40O3 — CID 23119633

IUPAC(3-methoxyphenyl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cccc(OC)c1
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(25)27-21-22-17-16-18-23(20-22)26-2/h16-18,20H,3-15,19,21H2,1-2H3
InChIKeyVLRWYMZAEINZOE-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.22
Rot. Bonds17

About (3-methoxyphenyl)methyl hexadecanoate

(3-methoxyphenyl)methyl hexadecanoate (PubChem CID 23119633) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl hexadecanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl hexadecanoate
PubChem CID23119633
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(3-methoxyphenyl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cccc(OC)c1
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(25)27-21-22-17-16-18-23(20-22)26-2/h16-18,20H,3-15,19,21H2,1-2H3
InChIKeyVLRWYMZAEINZOE-UHFFFAOYSA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-methoxyphenyl)methyl 6-aminohexanoate
CID 61280031
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
benzyl heptadecanoate
CID 522569
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
(3-ethylphenyl) nonanoate
CID 91711448

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl hexadecanoate?
The IUPAC name of (3-methoxyphenyl)methyl hexadecanoate (CID 23119633) is (3-methoxyphenyl)methyl hexadecanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl hexadecanoate?
The canonical SMILES for (3-methoxyphenyl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1cccc(OC)c1.
What is the InChIKey of (3-methoxyphenyl)methyl hexadecanoate?
The InChIKey is VLRWYMZAEINZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(25)27-21-22-17-16-18-23(20-22)26-2/h16-18,20H,3-15,19,21H2,1-2H3.
What are the key properties of (3-methoxyphenyl)methyl hexadecanoate?
(3-methoxyphenyl)methyl hexadecanoate has a molecular weight of 376.58 g/mol, XLogP of 7.22, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl hexadecanoate is sourced from PubChem (CID 23119633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).