3-methoxy-3-methylpent-1-en-4-yne

C7H10O — CID 87506005

IUPAC3-methoxy-3-methylpent-1-en-4-yne
SMILESC#CC(C)(C=C)OC
InChIInChI=1S/C7H10O/c1-5-7(3,6-2)8-4/h1,6H,2H2,3-4H3
InChIKeyNDRRSZRMCJDDHB-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.21
Rot. Bonds2

About 3-methoxy-3-methylpent-1-en-4-yne

3-methoxy-3-methylpent-1-en-4-yne (PubChem CID 87506005) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 3-methoxy-3-methylpent-1-en-4-yne.

Molecular Properties

Compound Name3-methoxy-3-methylpent-1-en-4-yne
PubChem CID87506005
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name3-methoxy-3-methylpent-1-en-4-yne
SMILESC#CC(C)(C=C)OC
InChIInChI=1S/C7H10O/c1-5-7(3,6-2)8-4/h1,6H,2H2,3-4H3
InChIKeyNDRRSZRMCJDDHB-UHFFFAOYSA-N
XLogP1.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylpent-1-en-4-yne?
The IUPAC name of 3-methoxy-3-methylpent-1-en-4-yne (CID 87506005) is 3-methoxy-3-methylpent-1-en-4-yne.
What is the SMILES notation for 3-methoxy-3-methylpent-1-en-4-yne?
The canonical SMILES for 3-methoxy-3-methylpent-1-en-4-yne is C#CC(C)(C=C)OC.
What is the InChIKey of 3-methoxy-3-methylpent-1-en-4-yne?
The InChIKey is NDRRSZRMCJDDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-5-7(3,6-2)8-4/h1,6H,2H2,3-4H3.
What are the key properties of 3-methoxy-3-methylpent-1-en-4-yne?
3-methoxy-3-methylpent-1-en-4-yne has a molecular weight of 110.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylpent-1-en-4-yne is sourced from PubChem (CID 87506005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).