1-ethoxy-5-methylhex-2-yne

C9H16O — CID 12541134

IUPAC1-ethoxy-5-methylhex-2-yne
SMILESCCOCC#CCC(C)C
InChIInChI=1S/C9H16O/c1-4-10-8-6-5-7-9(2)3/h9H,4,7-8H2,1-3H3
InChIKeyCPKYCDXQTPVXAG-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.07
Rot. Bonds3

About 1-ethoxy-5-methylhex-2-yne

1-ethoxy-5-methylhex-2-yne (PubChem CID 12541134) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-ethoxy-5-methylhex-2-yne.

Molecular Properties

Compound Name1-ethoxy-5-methylhex-2-yne
PubChem CID12541134
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-ethoxy-5-methylhex-2-yne
SMILESCCOCC#CCC(C)C
InChIInChI=1S/C9H16O/c1-4-10-8-6-5-7-9(2)3/h9H,4,7-8H2,1-3H3
InChIKeyCPKYCDXQTPVXAG-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-5-methylhex-2-yne?
The IUPAC name of 1-ethoxy-5-methylhex-2-yne (CID 12541134) is 1-ethoxy-5-methylhex-2-yne.
What is the SMILES notation for 1-ethoxy-5-methylhex-2-yne?
The canonical SMILES for 1-ethoxy-5-methylhex-2-yne is CCOCC#CCC(C)C.
What is the InChIKey of 1-ethoxy-5-methylhex-2-yne?
The InChIKey is CPKYCDXQTPVXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-10-8-6-5-7-9(2)3/h9H,4,7-8H2,1-3H3.
What are the key properties of 1-ethoxy-5-methylhex-2-yne?
1-ethoxy-5-methylhex-2-yne has a molecular weight of 140.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-methylhex-2-yne is sourced from PubChem (CID 12541134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).