(E,4S)-4-prop-2-ynoxypent-2-ene

C8H12O — CID 10942413

IUPAC(E,4S)-4-prop-2-ynoxypent-2-ene
SMILESC#CCO[C@@H](C)/C=C/C
InChIInChI=1S/C8H12O/c1-4-6-8(3)9-7-5-2/h2,4,6,8H,7H2,1,3H3/b6-4+/t8-/m0/s1
InChIKeyHJIXEDXMTKDOSP-JQTRYQTASA-N
MW124.18 g/mol
LogP1.60
Rot. Bonds3

About (E,4S)-4-prop-2-ynoxypent-2-ene

(E,4S)-4-prop-2-ynoxypent-2-ene (PubChem CID 10942413) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (E,4S)-4-prop-2-ynoxypent-2-ene.

Molecular Properties

Compound Name(E,4S)-4-prop-2-ynoxypent-2-ene
PubChem CID10942413
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(E,4S)-4-prop-2-ynoxypent-2-ene
SMILESC#CCO[C@@H](C)/C=C/C
InChIInChI=1S/C8H12O/c1-4-6-8(3)9-7-5-2/h2,4,6,8H,7H2,1,3H3/b6-4+/t8-/m0/s1
InChIKeyHJIXEDXMTKDOSP-JQTRYQTASA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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,4S)-4-prop-2-ynoxypent-2-ene?
The IUPAC name of (E,4S)-4-prop-2-ynoxypent-2-ene (CID 10942413) is (E,4S)-4-prop-2-ynoxypent-2-ene.
What is the SMILES notation for (E,4S)-4-prop-2-ynoxypent-2-ene?
The canonical SMILES for (E,4S)-4-prop-2-ynoxypent-2-ene is C#CCO[C@@H](C)/C=C/C.
What is the InChIKey of (E,4S)-4-prop-2-ynoxypent-2-ene?
The InChIKey is HJIXEDXMTKDOSP-JQTRYQTASA-N. The full InChI is InChI=1S/C8H12O/c1-4-6-8(3)9-7-5-2/h2,4,6,8H,7H2,1,3H3/b6-4+/t8-/m0/s1.
What are the key properties of (E,4S)-4-prop-2-ynoxypent-2-ene?
(E,4S)-4-prop-2-ynoxypent-2-ene has a molecular weight of 124.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-prop-2-ynoxypent-2-ene is sourced from PubChem (CID 10942413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).