1-methoxybuta-1,3-diene;3-methoxyprop-1-yne

C9H14O2 — CID 160966775

IUPAC1-methoxybuta-1,3-diene;3-methoxyprop-1-yne
SMILESC#CCOC.C=CC=COC
InChIInChI=1S/C5H8O.C4H6O/c1-3-4-5-6-2;1-3-4-5-2/h3-5H,1H2,2H3;1H,4H2,2H3
InChIKeySXSMVVXFKIKOEV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds3

About 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne

1-methoxybuta-1,3-diene;3-methoxyprop-1-yne (PubChem CID 160966775) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne.

Molecular Properties

Compound Name1-methoxybuta-1,3-diene;3-methoxyprop-1-yne
PubChem CID160966775
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-methoxybuta-1,3-diene;3-methoxyprop-1-yne
SMILESC#CCOC.C=CC=COC
InChIInChI=1S/C5H8O.C4H6O/c1-3-4-5-6-2;1-3-4-5-2/h3-5H,1H2,2H3;1H,4H2,2H3
InChIKeySXSMVVXFKIKOEV-UHFFFAOYSA-N
XLogP1.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne?
The IUPAC name of 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne (CID 160966775) is 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne.
What is the SMILES notation for 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne?
The canonical SMILES for 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne is C#CCOC.C=CC=COC.
What is the InChIKey of 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne?
The InChIKey is SXSMVVXFKIKOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H6O/c1-3-4-5-6-2;1-3-4-5-2/h3-5H,1H2,2H3;1H,4H2,2H3.
What are the key properties of 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne?
1-methoxybuta-1,3-diene;3-methoxyprop-1-yne has a molecular weight of 154.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybuta-1,3-diene;3-methoxyprop-1-yne is sourced from PubChem (CID 160966775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).