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

C7H10O — CID 58756632

IUPAC(E)-2-prop-1-ynoxybut-2-ene
SMILESCC#CO/C(C)=C/C
InChIInChI=1S/C7H10O/c1-4-6-8-7(3)5-2/h5H,1-3H3/b7-5+
InChIKeyNFMBIQQVZQTJMJ-FNORWQNLSA-N
MW110.16 g/mol
LogP1.91
Rot. Bonds1

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

(E)-2-prop-1-ynoxybut-2-ene (PubChem CID 58756632) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (E)-2-prop-1-ynoxybut-2-ene.

Molecular Properties

Compound Name(E)-2-prop-1-ynoxybut-2-ene
PubChem CID58756632
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(E)-2-prop-1-ynoxybut-2-ene
SMILESCC#CO/C(C)=C/C
InChIInChI=1S/C7H10O/c1-4-6-8-7(3)5-2/h5H,1-3H3/b7-5+
InChIKeyNFMBIQQVZQTJMJ-FNORWQNLSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-prop-1-ynoxybut-2-ene?
The IUPAC name of (E)-2-prop-1-ynoxybut-2-ene (CID 58756632) is (E)-2-prop-1-ynoxybut-2-ene.
What is the SMILES notation for (E)-2-prop-1-ynoxybut-2-ene?
The canonical SMILES for (E)-2-prop-1-ynoxybut-2-ene is CC#CO/C(C)=C/C.
What is the InChIKey of (E)-2-prop-1-ynoxybut-2-ene?
The InChIKey is NFMBIQQVZQTJMJ-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10O/c1-4-6-8-7(3)5-2/h5H,1-3H3/b7-5+.
What are the key properties of (E)-2-prop-1-ynoxybut-2-ene?
(E)-2-prop-1-ynoxybut-2-ene has a molecular weight of 110.16 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-prop-1-ynoxybut-2-ene is sourced from PubChem (CID 58756632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).