1-prop-1-enoxybut-2-ene

C7H12O — CID 21944

IUPAC1-prop-1-enoxybut-2-ene
SMILESCC=CCOC=CC
InChIInChI=1S/C7H12O/c1-3-5-7-8-6-4-2/h3-6H,7H2,1-2H3
InChIKeyQOCZFYYPDLVJLP-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.11
Rot. Bonds3

About 1-prop-1-enoxybut-2-ene

1-prop-1-enoxybut-2-ene (PubChem CID 21944) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 1-prop-1-enoxybut-2-ene.

Molecular Properties

Compound Name1-prop-1-enoxybut-2-ene
PubChem CID21944
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name1-prop-1-enoxybut-2-ene
SMILESCC=CCOC=CC
InChIInChI=1S/C7H12O/c1-3-5-7-8-6-4-2/h3-6H,7H2,1-2H3
InChIKeyQOCZFYYPDLVJLP-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-1-[(E)-prop-1-enoxy]hexa-2,4-diene
CID 100935806
1-ethenoxybut-2-ene
CID 54206132
(1Z,3E)-1-[(E)-but-2-enoxy]undeca-1,3-diene
CID 101411417
1-[(Z)-prop-1-enoxy]-4-[(E)-prop-1-enoxy]butane
CID 131862355
2-[(E)-3-[(E)-prop-1-enoxy]prop-1-enyl]furan
CID 46939824
1,10-bis(prop-1-enoxy)decane
CID 54271291
2-[(E)-prop-1-enoxy]-N-prop-2-enylethanimine
CID 142024406
but-2-enoxy(trimethyl)silane
CID 554664
N-[(Z)-but-2-enoxy]methanamine
CID 147128663
(E)-1-[(E)-but-2-enoxy]but-2-ene;ethane-1,2-diol
CID 87839442
3-prop-1-enoxypropanoic acid
CID 140976300
4-prop-1-enoxybutan-2-one
CID 71435661

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-enoxybut-2-ene?
The IUPAC name of 1-prop-1-enoxybut-2-ene (CID 21944) is 1-prop-1-enoxybut-2-ene.
What is the SMILES notation for 1-prop-1-enoxybut-2-ene?
The canonical SMILES for 1-prop-1-enoxybut-2-ene is CC=CCOC=CC.
What is the InChIKey of 1-prop-1-enoxybut-2-ene?
The InChIKey is QOCZFYYPDLVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-5-7-8-6-4-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-prop-1-enoxybut-2-ene?
1-prop-1-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 1-prop-1-enoxybut-2-ene is sourced from PubChem (CID 21944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).