4-prop-2-enoxybutyl 3,4-dimethoxybenzoate

C16H22O5 — CID 174261054

IUPAC4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
SMILESC=CCOCCCCOC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H22O5/c1-4-9-20-10-5-6-11-21-16(17)13-7-8-14(18-2)15(12-13)19-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3
InChIKeyIMGYDVRXDVYXGD-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.84
Rot. Bonds10

About 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate

4-prop-2-enoxybutyl 3,4-dimethoxybenzoate (PubChem CID 174261054) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
PubChem CID174261054
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
SMILESC=CCOCCCCOC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H22O5/c1-4-9-20-10-5-6-11-21-16(17)13-7-8-14(18-2)15(12-13)19-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3
InChIKeyIMGYDVRXDVYXGD-UHFFFAOYSA-N
XLogP2.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
CID 175234881
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
CID 175525033
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate?
The IUPAC name of 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate (CID 174261054) is 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate.
What is the SMILES notation for 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate?
The canonical SMILES for 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate is C=CCOCCCCOC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate?
The InChIKey is IMGYDVRXDVYXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-9-20-10-5-6-11-21-16(17)13-7-8-14(18-2)15(12-13)19-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3.
What are the key properties of 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate?
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxybutyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 174261054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).