(2E,4E)-1-prop-2-ynoxyhexa-2,4-diene

C9H12O — CID 10997091

IUPAC(2E,4E)-1-prop-2-ynoxyhexa-2,4-diene
SMILESC#CCOC/C=C/C=C/C
InChIInChI=1S/C9H12O/c1-3-5-6-7-9-10-8-4-2/h2-3,5-7H,8-9H2,1H3/b5-3+,7-6+
InChIKeyHOVFYSJIVAFHRA-TWTPFVCWSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds4

About (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene

(2E,4E)-1-prop-2-ynoxyhexa-2,4-diene (PubChem CID 10997091) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-1-prop-2-ynoxyhexa-2,4-diene
PubChem CID10997091
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(2E,4E)-1-prop-2-ynoxyhexa-2,4-diene
SMILESC#CCOC/C=C/C=C/C
InChIInChI=1S/C9H12O/c1-3-5-6-7-9-10-8-4-2/h2-3,5-7H,8-9H2,1H3/b5-3+,7-6+
InChIKeyHOVFYSJIVAFHRA-TWTPFVCWSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-dec-2-ene-4,6,8-triyne
CID 139584845
1-Methoxydec-2-en-4,6,8-triyne
CID 162946868
2,4-Hexadiene, 1-ethoxy-
CID 529316
(2E,4E)-1-prop-2-enoxyhexa-2,4-diene
CID 10510919
(E)-1-prop-2-ynoxybut-2-ene
CID 12749729
(3E)-5-[(2E)-penta-2,4-dienoxy]penta-1,3-diene
CID 13808145
(E)-1,4-bis(prop-2-ynoxy)but-2-ene
CID 102258477
2-(2,4-Hexadiynylidene)-2,5-dihydrofuran
CID 129671260
2,4-Hexadiene, 1-ethoxy
CID 5352777
3-Methyl-1-(prop-2-yn-1-yloxy)but-2-ene
CID 11469074
(2Z,4E)-4-fluoro-1-propoxyhexa-2,4-diene
CID 143106807
1-Ethoxy-2,4-hexadiene
CID 91698247

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene?
The IUPAC name of (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene (CID 10997091) is (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene.
What is the SMILES notation for (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene?
The canonical SMILES for (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene is C#CCOC/C=C/C=C/C.
What is the InChIKey of (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene?
The InChIKey is HOVFYSJIVAFHRA-TWTPFVCWSA-N. The full InChI is InChI=1S/C9H12O/c1-3-5-6-7-9-10-8-4-2/h2-3,5-7H,8-9H2,1H3/b5-3+,7-6+.
What are the key properties of (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene?
(2E,4E)-1-prop-2-ynoxyhexa-2,4-diene has a molecular weight of 136.19 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-prop-2-ynoxyhexa-2,4-diene is sourced from PubChem (CID 10997091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).