3-Butoxy-3-methoxy-1-propene

C8H16O2 — CID 13738680

IUPAC1-(1-methoxyprop-2-enoxy)butane
SMILESCCCCOC(C=C)OC
InChIInChI=1S/C8H16O2/c1-4-6-7-10-8(5-2)9-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyQZZXUPGOQACIOS-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.00
Rot. Bonds6

About 3-Butoxy-3-methoxy-1-propene

3-Butoxy-3-methoxy-1-propene (PubChem CID 13738680) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1-(1-methoxyprop-2-enoxy)butane.

Molecular Properties

Compound Name3-Butoxy-3-methoxy-1-propene
PubChem CID13738680
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1-(1-methoxyprop-2-enoxy)butane
SMILESCCCCOC(C=C)OC
InChIInChI=1S/C8H16O2/c1-4-6-7-10-8(5-2)9-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyQZZXUPGOQACIOS-UHFFFAOYSA-N
XLogP2.00
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity81

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-Butoxy-3-methoxy-1-propene?
The IUPAC name of 3-Butoxy-3-methoxy-1-propene (CID 13738680) is 1-(1-methoxyprop-2-enoxy)butane.
What is the SMILES notation for 3-Butoxy-3-methoxy-1-propene?
The canonical SMILES for 3-Butoxy-3-methoxy-1-propene is CCCCOC(C=C)OC.
What is the InChIKey of 3-Butoxy-3-methoxy-1-propene?
The InChIKey is QZZXUPGOQACIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-6-7-10-8(5-2)9-3/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 3-Butoxy-3-methoxy-1-propene?
3-Butoxy-3-methoxy-1-propene has a molecular weight of 144.21 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Butoxy-3-methoxy-1-propene is sourced from PubChem (CID 13738680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).