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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Related Compounds

3-(111C)methoxyprop-1-yne
CID 58004452
ethane;(1Z)-1-methoxybuta-1,3-diene
CID 143380385
1-methoxybuta-1,3-diene;methylsilane;hydrate
CID 174960455
1-(2-methoxyethoxy)buta-1,3-diene
CID 123812918
1,8-dimethoxyocta-1,3,5,7-tetraene
CID 163444931
(1E)-1-ethoxybuta-1,3-diene
CID 5462978
cyclohexanamine;3-methoxyprop-1-yne
CID 145333221
methyl-bis(prop-2-ynoxy)-sulfanylidene-lambda5-phosphane
CID 13201882
hydroxy-methoxy-methylidene-prop-2-ynoxy-λ5-phosphane
CID 147005175
N-prop-2-ynoxyethenamine
CID 57130540
(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one
CID 145244673
ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne
CID 145005025

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).