(4-ethoxy-3-methoxyphenyl)methyl hexanoate

C16H24O4 — CID 78841902

IUPAC(4-ethoxy-3-methoxyphenyl)methyl hexanoate
SMILESCCCCCC(=O)OCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C16H24O4/c1-4-6-7-8-16(17)20-12-13-9-10-14(19-5-2)15(11-13)18-3/h9-11H,4-8,12H2,1-3H3
InChIKeyHAKSOPNWXABBIB-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.72
Rot. Bonds9

About (4-ethoxy-3-methoxyphenyl)methyl hexanoate

(4-ethoxy-3-methoxyphenyl)methyl hexanoate (PubChem CID 78841902) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl hexanoate.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl hexanoate
PubChem CID78841902
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl hexanoate
SMILESCCCCCC(=O)OCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C16H24O4/c1-4-6-7-8-16(17)20-12-13-9-10-14(19-5-2)15(11-13)18-3/h9-11H,4-8,12H2,1-3H3
InChIKeyHAKSOPNWXABBIB-UHFFFAOYSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
(4-ethoxy-3-methoxyphenyl)methyl 2-methylpentanoate
CID 78790842
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
(4-ethoxy-3-methoxyphenyl)methyl 5-fluoro-2-methoxybenzoate
CID 78837074

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl hexanoate?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl hexanoate (CID 78841902) is (4-ethoxy-3-methoxyphenyl)methyl hexanoate.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl hexanoate?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl hexanoate is CCCCCC(=O)OCc1ccc(OCC)c(OC)c1.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl hexanoate?
The InChIKey is HAKSOPNWXABBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-7-8-16(17)20-12-13-9-10-14(19-5-2)15(11-13)18-3/h9-11H,4-8,12H2,1-3H3.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl hexanoate?
(4-ethoxy-3-methoxyphenyl)methyl hexanoate has a molecular weight of 280.36 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl hexanoate is sourced from PubChem (CID 78841902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).