[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate

C9H12O2 — CID 89020765

IUPAC[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate
SMILESC=C/C=C\C(=C/C)COC=O
InChIInChI=1S/C9H12O2/c1-3-5-6-9(4-2)7-11-8-10/h3-6,8H,1,7H2,2H3/b6-5-,9-4+
InChIKeyPKTURYVRVQWDLC-CXBDEZGUSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds5

About [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate

[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate (PubChem CID 89020765) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate.

Molecular Properties

Compound Name[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate
PubChem CID89020765
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate
SMILESC=C/C=C\C(=C/C)COC=O
InChIInChI=1S/C9H12O2/c1-3-5-6-9(4-2)7-11-8-10/h3-6,8H,1,7H2,2H3/b6-5-,9-4+
InChIKeyPKTURYVRVQWDLC-CXBDEZGUSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,3Z)-2-ethylidenehexa-3,5-dienyl] formate?
The IUPAC name of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate (CID 89020765) is [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate.
What is the SMILES notation for [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate?
The canonical SMILES for [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate is C=C/C=C\C(=C/C)COC=O.
What is the InChIKey of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate?
The InChIKey is PKTURYVRVQWDLC-CXBDEZGUSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-6-9(4-2)7-11-8-10/h3-6,8H,1,7H2,2H3/b6-5-,9-4+.
What are the key properties of [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate?
[(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] formate is sourced from PubChem (CID 89020765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).