oct-2-en-6-ynal

C8H10O — CID 174517125

IUPACoct-2-en-6-ynal
SMILESCC#CCCC=CC=O
InChIInChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h6-8H,4-5H2,1H3
InChIKeyTXOWZVSSWTZXHI-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds3

About oct-2-en-6-ynal

oct-2-en-6-ynal (PubChem CID 174517125) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is oct-2-en-6-ynal.

Molecular Properties

Compound Nameoct-2-en-6-ynal
PubChem CID174517125
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Nameoct-2-en-6-ynal
SMILESCC#CCCC=CC=O
InChIInChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h6-8H,4-5H2,1H3
InChIKeyTXOWZVSSWTZXHI-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-2-en-6-ynal?
The IUPAC name of oct-2-en-6-ynal (CID 174517125) is oct-2-en-6-ynal.
What is the SMILES notation for oct-2-en-6-ynal?
The canonical SMILES for oct-2-en-6-ynal is CC#CCCC=CC=O.
What is the InChIKey of oct-2-en-6-ynal?
The InChIKey is TXOWZVSSWTZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h6-8H,4-5H2,1H3.
What are the key properties of oct-2-en-6-ynal?
oct-2-en-6-ynal has a molecular weight of 122.17 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-en-6-ynal is sourced from PubChem (CID 174517125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).