4-prop-2-enoyloxyhexyl benzoate

C16H20O4 — CID 175019274

IUPAC4-prop-2-enoyloxyhexyl benzoate
SMILESC=CC(=O)OC(CC)CCCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-3-14(20-15(17)4-2)11-8-12-19-16(18)13-9-6-5-7-10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3
InChIKeyWRMCPNXAASWKEO-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.13
Rot. Bonds8

About 4-prop-2-enoyloxyhexyl benzoate

4-prop-2-enoyloxyhexyl benzoate (PubChem CID 175019274) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-prop-2-enoyloxyhexyl benzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxyhexyl benzoate
PubChem CID175019274
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-prop-2-enoyloxyhexyl benzoate
SMILESC=CC(=O)OC(CC)CCCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-3-14(20-15(17)4-2)11-8-12-19-16(18)13-9-6-5-7-10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3
InChIKeyWRMCPNXAASWKEO-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.13
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

6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
CID 90003140
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
6-(4-hydroxyphenoxy)hexan-3-yl prop-2-enoate
CID 175435044
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate
CID 175403329
octan-3-yl benzoate
CID 12820016
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
3-propan-2-yloxypentyl benzoate
CID 174507788
4-methylheptyl benzoate
CID 163114376
(111C)butyl benzoate
CID 11994383
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxyhexyl benzoate?
The IUPAC name of 4-prop-2-enoyloxyhexyl benzoate (CID 175019274) is 4-prop-2-enoyloxyhexyl benzoate.
What is the SMILES notation for 4-prop-2-enoyloxyhexyl benzoate?
The canonical SMILES for 4-prop-2-enoyloxyhexyl benzoate is C=CC(=O)OC(CC)CCCOC(=O)c1ccccc1.
What is the InChIKey of 4-prop-2-enoyloxyhexyl benzoate?
The InChIKey is WRMCPNXAASWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-14(20-15(17)4-2)11-8-12-19-16(18)13-9-6-5-7-10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3.
What are the key properties of 4-prop-2-enoyloxyhexyl benzoate?
4-prop-2-enoyloxyhexyl benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxyhexyl benzoate is sourced from PubChem (CID 175019274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).