1,4-dimethoxybut-2-yne

C6H10O2 — CID 542354

IUPAC1,4-dimethoxybut-2-yne
SMILESCOCC#CCOC
InChIInChI=1S/C6H10O2/c1-7-5-3-4-6-8-2/h5-6H2,1-2H3
InChIKeyYFUQYYGBJJCAPR-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.28
Rot. Bonds2

About 1,4-dimethoxybut-2-yne

1,4-dimethoxybut-2-yne (PubChem CID 542354) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 1,4-dimethoxybut-2-yne.

Molecular Properties

Compound Name1,4-dimethoxybut-2-yne
PubChem CID542354
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name1,4-dimethoxybut-2-yne
SMILESCOCC#CCOC
InChIInChI=1S/C6H10O2/c1-7-5-3-4-6-8-2/h5-6H2,1-2H3
InChIKeyYFUQYYGBJJCAPR-UHFFFAOYSA-N
XLogP0.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxyprop-1-yne
CID 6427121
4-Methoxybut-1-yne
CID 542152
3-Propoxyprop-1-yne
CID 104416
1-Ethoxypent-2-yne
CID 15266968
1-Methoxy-2-butyne
CID 549876
1-Ethoxyprop-1-yne
CID 640369
1-Ethoxy-1-butyne
CID 5324105
1-Ethoxybut-2-yne
CID 11768503
2,4-Hexadiyne, 1,6-dimethoxy-
CID 11829512
4-Methoxy-2-butyn-1-ol
CID 534055
1,4-Dipropoxybut-2-yne
CID 3017958
1,8-Dimethoxyocta-2,6-diyne
CID 12635231

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxybut-2-yne?
The IUPAC name of 1,4-dimethoxybut-2-yne (CID 542354) is 1,4-dimethoxybut-2-yne.
What is the SMILES notation for 1,4-dimethoxybut-2-yne?
The canonical SMILES for 1,4-dimethoxybut-2-yne is COCC#CCOC.
What is the InChIKey of 1,4-dimethoxybut-2-yne?
The InChIKey is YFUQYYGBJJCAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-7-5-3-4-6-8-2/h5-6H2,1-2H3.
What are the key properties of 1,4-dimethoxybut-2-yne?
1,4-dimethoxybut-2-yne has a molecular weight of 114.14 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxybut-2-yne is sourced from PubChem (CID 542354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).