molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene

C7H14O — CID 161170063

IUPACmolecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene
SMILESCC#CO/C(C)=C/C.[H][H].[H][H]
InChIInChI=1S/C7H10O.2H2/c1-4-6-8-7(3)5-2;;/h5H,1-3H3;2*1H/b7-5+;;
InChIKeyURBGTZVCOYZRMZ-WVKUUHRJSA-N
MW114.19 g/mol
LogP2.40
Rot. Bonds1

About molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene

molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene (PubChem CID 161170063) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene.

Molecular Properties

Compound Namemolecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene
PubChem CID161170063
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Namemolecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene
SMILESCC#CO/C(C)=C/C.[H][H].[H][H]
InChIInChI=1S/C7H10O.2H2/c1-4-6-8-7(3)5-2;;/h5H,1-3H3;2*1H/b7-5+;;
InChIKeyURBGTZVCOYZRMZ-WVKUUHRJSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.40
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 molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene?
The IUPAC name of molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene (CID 161170063) is molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene.
What is the SMILES notation for molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene?
The canonical SMILES for molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene is CC#CO/C(C)=C/C.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene?
The InChIKey is URBGTZVCOYZRMZ-WVKUUHRJSA-N. The full InChI is InChI=1S/C7H10O.2H2/c1-4-6-8-7(3)5-2;;/h5H,1-3H3;2*1H/b7-5+;;.
What are the key properties of molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene?
molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene has a molecular weight of 114.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(E)-2-prop-1-ynoxybut-2-ene is sourced from PubChem (CID 161170063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).