[2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

C19H24O6 — CID 89255278

IUPAC[2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C19H24O6/c1-6-15(5)23-12-19(11-10-16(20)7-2,13-24-17(21)8-3)14-25-18(22)9-4/h6-9H,1-5,10-14H2
InChIKeyJNAVSSKKQYRWLO-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.68
Rot. Bonds14

About [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

[2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 89255278) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
PubChem CID89255278
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C19H24O6/c1-6-15(5)23-12-19(11-10-16(20)7-2,13-24-17(21)8-3)14-25-18(22)9-4/h6-9H,1-5,10-14H2
InChIKeyJNAVSSKKQYRWLO-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 89255278) is [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=C)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The InChIKey is JNAVSSKKQYRWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-6-15(5)23-12-19(11-10-16(20)7-2,13-24-17(21)8-3)14-25-18(22)9-4/h6-9H,1-5,10-14H2.
What are the key properties of [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
[2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 2.68, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 89255278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).