2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene

C7H12O — CID 5463204

IUPAC2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene
SMILESC/C=C/OC=C(C)C
InChIInChI=1S/C7H12O/c1-4-5-8-6-7(2)3/h4-6H,1-3H3/b5-4+
InChIKeyNDZRKZPGKAYWFD-SNAWJCMRSA-N
MW112.17 g/mol
LogP2.46
Rot. Bonds2

About 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene

2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene (PubChem CID 5463204) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene.

Molecular Properties

Compound Name2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene
PubChem CID5463204
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene
SMILESC/C=C/OC=C(C)C
InChIInChI=1S/C7H12O/c1-4-5-8-6-7(2)3/h4-6H,1-3H3/b5-4+
InChIKeyNDZRKZPGKAYWFD-SNAWJCMRSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene?
The IUPAC name of 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene (CID 5463204) is 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene.
What is the SMILES notation for 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene?
The canonical SMILES for 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene is C/C=C/OC=C(C)C.
What is the InChIKey of 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene?
The InChIKey is NDZRKZPGKAYWFD-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O/c1-4-5-8-6-7(2)3/h4-6H,1-3H3/b5-4+.
What are the key properties of 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene?
2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene has a molecular weight of 112.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-prop-1-enoxy]prop-1-ene is sourced from PubChem (CID 5463204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).