(E)-1-prop-2-ynoxybut-2-ene

C7H10O — CID 12749729

IUPAC(E)-1-prop-2-ynoxybut-2-ene
SMILESC#CCOC/C=C/C
InChIInChI=1S/C7H10O/c1-3-5-7-8-6-4-2/h2-3,5H,6-7H2,1H3/b5-3+
InChIKeyGMPBTKCOWXMCTO-HWKANZROSA-N
MW110.16 g/mol
LogP1.21
Rot. Bonds3

About (E)-1-prop-2-ynoxybut-2-ene

(E)-1-prop-2-ynoxybut-2-ene (PubChem CID 12749729) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (E)-1-prop-2-ynoxybut-2-ene.

Molecular Properties

Compound Name(E)-1-prop-2-ynoxybut-2-ene
PubChem CID12749729
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(E)-1-prop-2-ynoxybut-2-ene
SMILESC#CCOC/C=C/C
InChIInChI=1S/C7H10O/c1-3-5-7-8-6-4-2/h2-3,5H,6-7H2,1H3/b5-3+
InChIKeyGMPBTKCOWXMCTO-HWKANZROSA-N
XLogP1.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-prop-2-ynoxybut-2-ene?
The IUPAC name of (E)-1-prop-2-ynoxybut-2-ene (CID 12749729) is (E)-1-prop-2-ynoxybut-2-ene.
What is the SMILES notation for (E)-1-prop-2-ynoxybut-2-ene?
The canonical SMILES for (E)-1-prop-2-ynoxybut-2-ene is C#CCOC/C=C/C.
What is the InChIKey of (E)-1-prop-2-ynoxybut-2-ene?
The InChIKey is GMPBTKCOWXMCTO-HWKANZROSA-N. The full InChI is InChI=1S/C7H10O/c1-3-5-7-8-6-4-2/h2-3,5H,6-7H2,1H3/b5-3+.
What are the key properties of (E)-1-prop-2-ynoxybut-2-ene?
(E)-1-prop-2-ynoxybut-2-ene has a molecular weight of 110.16 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-prop-2-ynoxybut-2-ene is sourced from PubChem (CID 12749729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).