(E)-2-prop-2-enoxybut-2-ene

C7H12O — CID 102099599

IUPAC(E)-2-prop-2-enoxybut-2-ene
SMILESC=CCO/C(C)=C/C
InChIInChI=1S/C7H12O/c1-4-6-8-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+
InChIKeyNEMVHMJQBSGPBX-FNORWQNLSA-N
MW112.17 g/mol
LogP2.11
Rot. Bonds3

About (E)-2-prop-2-enoxybut-2-ene

(E)-2-prop-2-enoxybut-2-ene (PubChem CID 102099599) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (E)-2-prop-2-enoxybut-2-ene.

Molecular Properties

Compound Name(E)-2-prop-2-enoxybut-2-ene
PubChem CID102099599
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(E)-2-prop-2-enoxybut-2-ene
SMILESC=CCO/C(C)=C/C
InChIInChI=1S/C7H12O/c1-4-6-8-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+
InChIKeyNEMVHMJQBSGPBX-FNORWQNLSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2-prop-2-enoxybut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 102351890
CID 102351890
4-prop-2-enoxypent-3-en-2-one
CID 71367685
(2E,5E)-3,5-dimethyl-4-prop-2-enoxyhepta-2,5-diene
CID 10954135
[(Z)-but-2-en-2-yl]oxymethanamine
CID 141115606
but-2-en-2-yloxymethanamine
CID 54051343
2-ethoxybut-2-ene;silane
CID 174428196
[(E)-2-prop-2-enoxyprop-1-enyl]benzene
CID 67861596
2-prop-2-enoxyprop-1-enylbenzene
CID 54107703
(5Z)-5-methylhepta-1,5-dien-4-amine
CID 143795621
(Z)-2-prop-2-enoxybut-2-enal
CID 87497193
3-prop-2-enoxybut-3-en-2-one
CID 71774350
O-prop-2-enyl 2-methylprop-2-enethioate
CID 59050365

Frequently Asked Questions

What is the IUPAC name of (E)-2-prop-2-enoxybut-2-ene?
The IUPAC name of (E)-2-prop-2-enoxybut-2-ene (CID 102099599) is (E)-2-prop-2-enoxybut-2-ene.
What is the SMILES notation for (E)-2-prop-2-enoxybut-2-ene?
The canonical SMILES for (E)-2-prop-2-enoxybut-2-ene is C=CCO/C(C)=C/C.
What is the InChIKey of (E)-2-prop-2-enoxybut-2-ene?
The InChIKey is NEMVHMJQBSGPBX-FNORWQNLSA-N. The full InChI is InChI=1S/C7H12O/c1-4-6-8-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+.
What are the key properties of (E)-2-prop-2-enoxybut-2-ene?
(E)-2-prop-2-enoxybut-2-ene has a molecular weight of 112.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-prop-2-enoxybut-2-ene is sourced from PubChem (CID 102099599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).