(E)-1,1-dimethoxybut-2-ene

C6H12O2 — CID 5367935

IUPAC(E)-1,1-dimethoxybut-2-ene
SMILESC/C=C/C(OC)OC
InChIInChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h4-6H,1-3H3/b5-4+
InChIKeyNOYRGONWBIVLEL-SNAWJCMRSA-N
MW116.16 g/mol
LogP1.18
Rot. Bonds3

About (E)-1,1-dimethoxybut-2-ene

(E)-1,1-dimethoxybut-2-ene (PubChem CID 5367935) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (E)-1,1-dimethoxybut-2-ene.

Molecular Properties

Compound Name(E)-1,1-dimethoxybut-2-ene
PubChem CID5367935
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(E)-1,1-dimethoxybut-2-ene
SMILESC/C=C/C(OC)OC
InChIInChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h4-6H,1-3H3/b5-4+
InChIKeyNOYRGONWBIVLEL-SNAWJCMRSA-N
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1-dimethoxybut-2-ene?
The IUPAC name of (E)-1,1-dimethoxybut-2-ene (CID 5367935) is (E)-1,1-dimethoxybut-2-ene.
What is the SMILES notation for (E)-1,1-dimethoxybut-2-ene?
The canonical SMILES for (E)-1,1-dimethoxybut-2-ene is C/C=C/C(OC)OC.
What is the InChIKey of (E)-1,1-dimethoxybut-2-ene?
The InChIKey is NOYRGONWBIVLEL-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h4-6H,1-3H3/b5-4+.
What are the key properties of (E)-1,1-dimethoxybut-2-ene?
(E)-1,1-dimethoxybut-2-ene has a molecular weight of 116.16 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-dimethoxybut-2-ene is sourced from PubChem (CID 5367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).