[2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate

C18H24O5 — CID 54034502

IUPAC[2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate
SMILESC=CC(=C)OCC(COC(=O)CC)(CC(=O)C=C)CC(=O)C=C
InChIInChI=1S/C18H24O5/c1-6-14(5)22-12-18(10-15(19)7-2,11-16(20)8-3)13-23-17(21)9-4/h6-8H,1-3,5,9-13H2,4H3
InChIKeyLHYLHRMYWBSVNB-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.93
Rot. Bonds13

About [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate

[2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate (PubChem CID 54034502) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate.

Molecular Properties

Compound Name[2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate
PubChem CID54034502
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate
SMILESC=CC(=C)OCC(COC(=O)CC)(CC(=O)C=C)CC(=O)C=C
InChIInChI=1S/C18H24O5/c1-6-14(5)22-12-18(10-15(19)7-2,11-16(20)8-3)13-23-17(21)9-4/h6-8H,1-3,5,9-13H2,4H3
InChIKeyLHYLHRMYWBSVNB-UHFFFAOYSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate?
The IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate (CID 54034502) is [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate.
What is the SMILES notation for [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate?
The canonical SMILES for [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate is C=CC(=C)OCC(COC(=O)CC)(CC(=O)C=C)CC(=O)C=C.
What is the InChIKey of [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate?
The InChIKey is LHYLHRMYWBSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-6-14(5)22-12-18(10-15(19)7-2,11-16(20)8-3)13-23-17(21)9-4/h6-8H,1-3,5,9-13H2,4H3.
What are the key properties of [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate?
[2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate has a molecular weight of 320.39 g/mol, XLogP of 2.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(buta-1,3-dien-2-yloxymethyl)-4-oxo-2-(2-oxobut-3-enyl)hex-5-enyl] propanoate is sourced from PubChem (CID 54034502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).