2-ethoxyoct-7-ynal

C10H16O2 — CID 86757620

IUPAC2-ethoxyoct-7-ynal
SMILESC#CCCCCC(C=O)OCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-10(9-11)12-4-2/h1,9-10H,4-8H2,2H3
InChIKeyVUHGHNDGAOCPNP-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds7

About 2-ethoxyoct-7-ynal

2-ethoxyoct-7-ynal (PubChem CID 86757620) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-ethoxyoct-7-ynal.

Molecular Properties

Compound Name2-ethoxyoct-7-ynal
PubChem CID86757620
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-ethoxyoct-7-ynal
SMILESC#CCCCCC(C=O)OCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-10(9-11)12-4-2/h1,9-10H,4-8H2,2H3
InChIKeyVUHGHNDGAOCPNP-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-ethoxyoct-7-ynal?
The IUPAC name of 2-ethoxyoct-7-ynal (CID 86757620) is 2-ethoxyoct-7-ynal.
What is the SMILES notation for 2-ethoxyoct-7-ynal?
The canonical SMILES for 2-ethoxyoct-7-ynal is C#CCCCCC(C=O)OCC.
What is the InChIKey of 2-ethoxyoct-7-ynal?
The InChIKey is VUHGHNDGAOCPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-8-10(9-11)12-4-2/h1,9-10H,4-8H2,2H3.
What are the key properties of 2-ethoxyoct-7-ynal?
2-ethoxyoct-7-ynal has a molecular weight of 168.24 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyoct-7-ynal is sourced from PubChem (CID 86757620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).