1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate

C17H22O3 — CID 88853208

IUPAC1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate
SMILESC=C/C=C(\C=C)C(=C)OCC(C)OC(=O)C(=C)/C=C\C
InChIInChI=1S/C17H22O3/c1-7-10-13(4)17(18)20-14(5)12-19-15(6)16(9-3)11-8-2/h7-11,14H,2-4,6,12H2,1,5H3/b10-7-,16-11+
InChIKeyFOIJTIDYGKGRFG-MDKZIDAVSA-N
MW274.36 g/mol
LogP3.88
Rot. Bonds9

About 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate

1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate (PubChem CID 88853208) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate.

Molecular Properties

Compound Name1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate
PubChem CID88853208
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate
SMILESC=C/C=C(\C=C)C(=C)OCC(C)OC(=O)C(=C)/C=C\C
InChIInChI=1S/C17H22O3/c1-7-10-13(4)17(18)20-14(5)12-19-15(6)16(9-3)11-8-2/h7-11,14H,2-4,6,12H2,1,5H3/b10-7-,16-11+
InChIKeyFOIJTIDYGKGRFG-MDKZIDAVSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate?
The IUPAC name of 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate (CID 88853208) is 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate.
What is the SMILES notation for 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate?
The canonical SMILES for 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate is C=C/C=C(\C=C)C(=C)OCC(C)OC(=O)C(=C)/C=C\C.
What is the InChIKey of 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate?
The InChIKey is FOIJTIDYGKGRFG-MDKZIDAVSA-N. The full InChI is InChI=1S/C17H22O3/c1-7-10-13(4)17(18)20-14(5)12-19-15(6)16(9-3)11-8-2/h7-11,14H,2-4,6,12H2,1,5H3/b10-7-,16-11+.
What are the key properties of 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate?
1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate has a molecular weight of 274.36 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate is sourced from PubChem (CID 88853208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).