3-prop-2-enoxyhexa-1,3,5-triene

C9H12O — CID 123865246

IUPAC3-prop-2-enoxyhexa-1,3,5-triene
SMILESC=CC=C(C=C)OCC=C
InChIInChI=1S/C9H12O/c1-4-7-9(6-3)10-8-5-2/h4-7H,1-3,8H2
InChIKeyWWOPXWWUMXLPOE-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.44
Rot. Bonds5

About 3-prop-2-enoxyhexa-1,3,5-triene

3-prop-2-enoxyhexa-1,3,5-triene (PubChem CID 123865246) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3-prop-2-enoxyhexa-1,3,5-triene.

Molecular Properties

Compound Name3-prop-2-enoxyhexa-1,3,5-triene
PubChem CID123865246
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3-prop-2-enoxyhexa-1,3,5-triene
SMILESC=CC=C(C=C)OCC=C
InChIInChI=1S/C9H12O/c1-4-7-9(6-3)10-8-5-2/h4-7H,1-3,8H2
InChIKeyWWOPXWWUMXLPOE-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxyhexa-1,3,5-triene?
The IUPAC name of 3-prop-2-enoxyhexa-1,3,5-triene (CID 123865246) is 3-prop-2-enoxyhexa-1,3,5-triene.
What is the SMILES notation for 3-prop-2-enoxyhexa-1,3,5-triene?
The canonical SMILES for 3-prop-2-enoxyhexa-1,3,5-triene is C=CC=C(C=C)OCC=C.
What is the InChIKey of 3-prop-2-enoxyhexa-1,3,5-triene?
The InChIKey is WWOPXWWUMXLPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-4-7-9(6-3)10-8-5-2/h4-7H,1-3,8H2.
What are the key properties of 3-prop-2-enoxyhexa-1,3,5-triene?
3-prop-2-enoxyhexa-1,3,5-triene has a molecular weight of 136.19 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxyhexa-1,3,5-triene is sourced from PubChem (CID 123865246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).