(3,4,5-trimethoxyphenyl) 2-methylbutanoate

C14H20O5 — CID 91873545

IUPAC(3,4,5-trimethoxyphenyl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O5/c1-6-9(2)14(15)19-10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3
InChIKeyISDUAQIFZWDDPJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.66
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) 2-methylbutanoate

(3,4,5-trimethoxyphenyl) 2-methylbutanoate (PubChem CID 91873545) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 2-methylbutanoate
PubChem CID91873545
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(3,4,5-trimethoxyphenyl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O5/c1-6-9(2)14(15)19-10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3
InChIKeyISDUAQIFZWDDPJ-UHFFFAOYSA-N
XLogP2.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate
CID 163106733
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
CID 174831828
4-(3,4,5-trimethoxyphenoxy)pentan-2-one
CID 113408873
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
(2-methoxy-5-methyl-4-propylphenyl) 2-methylbutanoate
CID 178057151

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 2-methylbutanoate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 2-methylbutanoate (CID 91873545) is (3,4,5-trimethoxyphenyl) 2-methylbutanoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 2-methylbutanoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 2-methylbutanoate is CCC(C)C(=O)Oc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 2-methylbutanoate?
The InChIKey is ISDUAQIFZWDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-6-9(2)14(15)19-10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 2-methylbutanoate?
(3,4,5-trimethoxyphenyl) 2-methylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 2-methylbutanoate is sourced from PubChem (CID 91873545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).