propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate

C14H20O4 — CID 56929911

IUPACpropan-2-yl 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C)cc1OC
InChIInChI=1S/C14H20O4/c1-10(2)18-14(15)8-6-11-5-7-12(16-3)13(9-11)17-4/h5,7,9-10H,6,8H2,1-4H3
InChIKeyZLGPKKVVOGSQIB-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.59
Rot. Bonds6

About propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate

propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 56929911) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID56929911
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namepropan-2-yl 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C)cc1OC
InChIInChI=1S/C14H20O4/c1-10(2)18-14(15)8-6-11-5-7-12(16-3)13(9-11)17-4/h5,7,9-10H,6,8H2,1-4H3
InChIKeyZLGPKKVVOGSQIB-UHFFFAOYSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyleugenol
CID 7127
Vanillylmandelic Acid
CID 1245
(6)-Gingerol
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Homovanillic Acid
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Zingerone
CID 31211
(-)-Arctigenin
CID 64981
Eugenyl benzoate
CID 62362
(-)-Matairesinol
CID 119205
Paradol
CID 94378
Eugenyl Acetate
CID 7136
Vanillin acetate
CID 61229
3-(3,4-Methylenedioxyphenyl)-2-methylpropanal
CID 64805

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate (CID 56929911) is propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is ZLGPKKVVOGSQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-10(2)18-14(15)8-6-11-5-7-12(16-3)13(9-11)17-4/h5,7,9-10H,6,8H2,1-4H3.
What are the key properties of propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate?
propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 252.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 56929911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).