[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate

C16H22O5 — CID 58974116

IUPAC[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(CO)(CCC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C16H22O5/c1-5-13(4)20-11-16(10-17,9-8-14(18)6-2)12-21-15(19)7-3/h5-7,17H,1-4,8-12H2
InChIKeyHTAKULKOSAQIPI-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.95
Rot. Bonds12

About [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate

[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate (PubChem CID 58974116) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate
PubChem CID58974116
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(CO)(CCC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C16H22O5/c1-5-13(4)20-11-16(10-17,9-8-14(18)6-2)12-21-15(19)7-3/h5-7,17H,1-4,8-12H2
InChIKeyHTAKULKOSAQIPI-UHFFFAOYSA-N
XLogP1.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
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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Related Compounds

[5-Oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58900824
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230
[2,2-Bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 89190937
[2-(Buta-1,3-dien-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 89255278
[4-Methylidene-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 89258118
[5-Oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 89324985
[2-[(2,2-Dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
CID 89325013
[2-(Hydroxymethyl)-6-oxo-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
CID 117755262
[2-(Buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate
CID 134170256
[2-[[2-(Buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 134372702
[2-(But-1-en-2-yloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 139438753
[2-(Hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 140931332

Frequently Asked Questions

What is the IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
The IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate (CID 58974116) is [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate is C=CC(=C)OCC(CO)(CCC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
The InChIKey is HTAKULKOSAQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-13(4)20-11-16(10-17,9-8-14(18)6-2)12-21-15(19)7-3/h5-7,17H,1-4,8-12H2.
What are the key properties of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 1.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate is sourced from PubChem (CID 58974116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).