2-ethoxyhept-3-yne

C9H16O — CID 91390030

IUPAC2-ethoxyhept-3-yne
SMILESCCCC#CC(C)OCC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(3)10-5-2/h9H,4-6H2,1-3H3
InChIKeyMEPRHVILMJKGFF-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds3

About 2-ethoxyhept-3-yne

2-ethoxyhept-3-yne (PubChem CID 91390030) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-ethoxyhept-3-yne.

Molecular Properties

Compound Name2-ethoxyhept-3-yne
PubChem CID91390030
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-ethoxyhept-3-yne
SMILESCCCC#CC(C)OCC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(3)10-5-2/h9H,4-6H2,1-3H3
InChIKeyMEPRHVILMJKGFF-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyhept-3-yne?
The IUPAC name of 2-ethoxyhept-3-yne (CID 91390030) is 2-ethoxyhept-3-yne.
What is the SMILES notation for 2-ethoxyhept-3-yne?
The canonical SMILES for 2-ethoxyhept-3-yne is CCCC#CC(C)OCC.
What is the InChIKey of 2-ethoxyhept-3-yne?
The InChIKey is MEPRHVILMJKGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-8-9(3)10-5-2/h9H,4-6H2,1-3H3.
What are the key properties of 2-ethoxyhept-3-yne?
2-ethoxyhept-3-yne has a molecular weight of 140.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyhept-3-yne is sourced from PubChem (CID 91390030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).