[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate

C16H18O7 — CID 58667460

IUPAC[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)C(=O)C=C
InChIInChI=1S/C16H18O7/c1-5-12(17)16(9-21-13(18)6-2,10-22-14(19)7-3)11-23-15(20)8-4/h5-8H,1-4,9-11H2
InChIKeyDLVWGOQSHZQWDV-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.92
Rot. Bonds11

About [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate

[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate (PubChem CID 58667460) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate.

Molecular Properties

Compound Name[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
PubChem CID58667460
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)C(=O)C=C
InChIInChI=1S/C16H18O7/c1-5-12(17)16(9-21-13(18)6-2,10-22-14(19)7-3)11-23-15(20)8-4/h5-8H,1-4,9-11H2
InChIKeyDLVWGOQSHZQWDV-UHFFFAOYSA-N
XLogP0.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(prop-2-enoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate
CID 54444174
[2-(Hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
CID 58667461
1-[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 58769626
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
[2-[[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 59167344
[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
CID 87978019
2,2-Bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate;3-oxopent-4-enyl prop-2-enoate
CID 91280021
2-[2-Methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 118198819
2-[2-(2-Methoxyethoxymethyl)-2-(3-oxopent-4-enoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 129174711
2,2-Bis(prop-2-enoyloxymethyl)pent-4-enyl prop-2-enoate
CID 134382271
2,2-Bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate
CID 146310825

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
The IUPAC name of [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate (CID 58667460) is [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate.
What is the SMILES notation for [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
The canonical SMILES for [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)C(=O)C=C.
What is the InChIKey of [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
The InChIKey is DLVWGOQSHZQWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-5-12(17)16(9-21-13(18)6-2,10-22-14(19)7-3)11-23-15(20)8-4/h5-8H,1-4,9-11H2.
What are the key properties of [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
[3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate has a molecular weight of 322.31 g/mol, XLogP of 0.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate is sourced from PubChem (CID 58667460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).