4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate

C16H20O4 — CID 137415625

IUPAC4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C16H20O4/c1-4-15(17)19-7-5-6-8-20-16(18)14-10-12(2)9-13(3)11-14/h4,9-11H,1,5-8H2,2-3H3
InChIKeyRTDSSXYTBIRJLF-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.97
Rot. Bonds7

About 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate

4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate (PubChem CID 137415625) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
PubChem CID137415625
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C16H20O4/c1-4-15(17)19-7-5-6-8-20-16(18)14-10-12(2)9-13(3)11-14/h4,9-11H,1,5-8H2,2-3H3
InChIKeyRTDSSXYTBIRJLF-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
CID 123283995
6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
CID 58887314
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
CID 58004892
4-methoxybutyl prop-2-enoate
CID 22321356
11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate
CID 20733997

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate (CID 137415625) is 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate is C=CC(=O)OCCCCOC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate?
The InChIKey is RTDSSXYTBIRJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-15(17)19-7-5-6-8-20-16(18)14-10-12(2)9-13(3)11-14/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate?
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate has a molecular weight of 276.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate is sourced from PubChem (CID 137415625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).