5-ethylhept-2-yne

C9H16 — CID 54215545

IUPAC5-ethylhept-2-yne
SMILESCC#CCC(CC)CC
InChIInChI=1S/C9H16/c1-4-7-8-9(5-2)6-3/h9H,5-6,8H2,1-3H3
InChIKeyLNBNVQGJYNVPIZ-UHFFFAOYSA-N
MW124.23 g/mol
LogP2.84
Rot. Bonds3

About 5-ethylhept-2-yne

5-ethylhept-2-yne (PubChem CID 54215545) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 5-ethylhept-2-yne.

Molecular Properties

Compound Name5-ethylhept-2-yne
PubChem CID54215545
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name5-ethylhept-2-yne
SMILESCC#CCC(CC)CC
InChIInChI=1S/C9H16/c1-4-7-8-9(5-2)6-3/h9H,5-6,8H2,1-3H3
InChIKeyLNBNVQGJYNVPIZ-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-ethylhept-2-yne?
The IUPAC name of 5-ethylhept-2-yne (CID 54215545) is 5-ethylhept-2-yne.
What is the SMILES notation for 5-ethylhept-2-yne?
The canonical SMILES for 5-ethylhept-2-yne is CC#CCC(CC)CC.
What is the InChIKey of 5-ethylhept-2-yne?
The InChIKey is LNBNVQGJYNVPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-4-7-8-9(5-2)6-3/h9H,5-6,8H2,1-3H3.
What are the key properties of 5-ethylhept-2-yne?
5-ethylhept-2-yne has a molecular weight of 124.23 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylhept-2-yne is sourced from PubChem (CID 54215545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).