[(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate

C14H16O4 — CID 130192696

IUPAC[(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate
SMILESC=CC(=C/C)/C(=C(\C=C)OC=O)C(=C\C)/OC=O
InChIInChI=1S/C14H16O4/c1-5-11(6-2)14(12(7-3)17-9-15)13(8-4)18-10-16/h5-10H,1,3H2,2,4H3/b11-6-,13-8+,14-12-
InChIKeyLDDJAUJXORZAAW-RTFXQIBTSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds8

About [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate

[(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate (PubChem CID 130192696) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate.

Molecular Properties

Compound Name[(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate
PubChem CID130192696
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate
SMILESC=CC(=C/C)/C(=C(\C=C)OC=O)C(=C\C)/OC=O
InChIInChI=1S/C14H16O4/c1-5-11(6-2)14(12(7-3)17-9-15)13(8-4)18-10-16/h5-10H,1,3H2,2,4H3/b11-6-,13-8+,14-12-
InChIKeyLDDJAUJXORZAAW-RTFXQIBTSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate?
The IUPAC name of [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate (CID 130192696) is [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate.
What is the SMILES notation for [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate?
The canonical SMILES for [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate is C=CC(=C/C)/C(=C(\C=C)OC=O)C(=C\C)/OC=O.
What is the InChIKey of [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate?
The InChIKey is LDDJAUJXORZAAW-RTFXQIBTSA-N. The full InChI is InChI=1S/C14H16O4/c1-5-11(6-2)14(12(7-3)17-9-15)13(8-4)18-10-16/h5-10H,1,3H2,2,4H3/b11-6-,13-8+,14-12-.
What are the key properties of [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate?
[(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate has a molecular weight of 248.28 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-4-[(Z)-1-ethenylprop-1-enyl]-5-formyloxyhepta-2,4,6-trien-3-yl] formate is sourced from PubChem (CID 130192696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).