(4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene

C12H16O — CID 130348928

IUPAC(4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene
SMILESC#CCOC(/C=C\CC=C)=C/CC
InChIInChI=1S/C12H16O/c1-4-7-8-10-12(9-5-2)13-11-6-3/h3-4,8-10H,1,5,7,11H2,2H3/b10-8-,12-9+
InChIKeyPOSNETBFPMQKAS-XXBUAHSKSA-N
MW176.26 g/mol
LogP3.06
Rot. Bonds6

About (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene

(4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene (PubChem CID 130348928) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene.

Molecular Properties

Compound Name(4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene
PubChem CID130348928
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene
SMILESC#CCOC(/C=C\CC=C)=C/CC
InChIInChI=1S/C12H16O/c1-4-7-8-10-12(9-5-2)13-11-6-3/h3-4,8-10H,1,5,7,11H2,2H3/b10-8-,12-9+
InChIKeyPOSNETBFPMQKAS-XXBUAHSKSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene?
The IUPAC name of (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene (CID 130348928) is (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene.
What is the SMILES notation for (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene?
The canonical SMILES for (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene is C#CCOC(/C=C\CC=C)=C/CC.
What is the InChIKey of (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene?
The InChIKey is POSNETBFPMQKAS-XXBUAHSKSA-N. The full InChI is InChI=1S/C12H16O/c1-4-7-8-10-12(9-5-2)13-11-6-3/h3-4,8-10H,1,5,7,11H2,2H3/b10-8-,12-9+.
What are the key properties of (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene?
(4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene has a molecular weight of 176.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-prop-2-ynoxynona-1,4,6-triene is sourced from PubChem (CID 130348928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).