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

C20H26O5 — CID 89190937

IUPAC[2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(CCC(=O)C=C)(COC(=C)C=C)COC(=O)C=C
InChIInChI=1S/C20H26O5/c1-7-16(5)23-13-20(12-11-18(21)9-3,14-24-17(6)8-2)15-25-19(22)10-4/h7-10H,1-6,11-15H2
InChIKeyYQCYVLIXYNNMAS-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.67
Rot. Bonds15

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

[2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate (PubChem CID 89190937) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate
PubChem CID89190937
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(CCC(=O)C=C)(COC(=C)C=C)COC(=O)C=C
InChIInChI=1S/C20H26O5/c1-7-16(5)23-13-20(12-11-18(21)9-3,14-24-17(6)8-2)15-25-19(22)10-4/h7-10H,1-6,11-15H2
InChIKeyYQCYVLIXYNNMAS-UHFFFAOYSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.67
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 [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
The IUPAC name of [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate (CID 89190937) is [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
The canonical SMILES for [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate is C=CC(=C)OCC(CCC(=O)C=C)(COC(=C)C=C)COC(=O)C=C.
What is the InChIKey of [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
The InChIKey is YQCYVLIXYNNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-16(5)23-13-20(12-11-18(21)9-3,14-24-17(6)8-2)15-25-19(22)10-4/h7-10H,1-6,11-15H2.
What are the key properties of [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate?
[2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.67, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate is sourced from PubChem (CID 89190937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).