1,1,4-trimethoxybut-2-yne

C7H12O3 — CID 13070325

IUPAC1,1,4-trimethoxybut-2-yne
SMILESCOCC#CC(OC)OC
InChIInChI=1S/C7H12O3/c1-8-6-4-5-7(9-2)10-3/h7H,6H2,1-3H3
InChIKeyUPPRPJVVCGANAV-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.26
Rot. Bonds3

About 1,1,4-trimethoxybut-2-yne

1,1,4-trimethoxybut-2-yne (PubChem CID 13070325) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1,1,4-trimethoxybut-2-yne.

Molecular Properties

Compound Name1,1,4-trimethoxybut-2-yne
PubChem CID13070325
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1,1,4-trimethoxybut-2-yne
SMILESCOCC#CC(OC)OC
InChIInChI=1S/C7H12O3/c1-8-6-4-5-7(9-2)10-3/h7H,6H2,1-3H3
InChIKeyUPPRPJVVCGANAV-UHFFFAOYSA-N
XLogP0.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-propan-2-yloxypent-2-yne
CID 11123097
tert-butyl-(5-methoxypent-3-yn-2-yloxy)-dimethylsilane
CID 100936531
1-bromo-4-methoxybut-2-yne
CID 14293557
3-methoxy-1-methylselanylprop-1-yne
CID 11041029
2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol
CID 158320371
3-methoxyprop-1-ynyl-di(propan-2-yloxy)borane
CID 11735748
19-methoxynonadeca-1,3,5,7,9,11,13,15,17-nonayne
CID 122578573
triethyl(3-methoxyprop-1-ynyl)boranuide
CID 134890673
1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
CID 121009166
1-[2-(2-methoxyethoxy)ethoxy]-4-methylpent-2-yne
CID 165382525
methoxycarbonyl 4-methoxybut-2-ynoate
CID 22953007
3-(111C)methoxyprop-1-yne
CID 58004452

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethoxybut-2-yne?
The IUPAC name of 1,1,4-trimethoxybut-2-yne (CID 13070325) is 1,1,4-trimethoxybut-2-yne.
What is the SMILES notation for 1,1,4-trimethoxybut-2-yne?
The canonical SMILES for 1,1,4-trimethoxybut-2-yne is COCC#CC(OC)OC.
What is the InChIKey of 1,1,4-trimethoxybut-2-yne?
The InChIKey is UPPRPJVVCGANAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-8-6-4-5-7(9-2)10-3/h7H,6H2,1-3H3.
What are the key properties of 1,1,4-trimethoxybut-2-yne?
1,1,4-trimethoxybut-2-yne has a molecular weight of 144.17 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethoxybut-2-yne is sourced from PubChem (CID 13070325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).