6,6-dimethylhept-4-en-2-ynal

C9H12O — CID 165359067

IUPAC6,6-dimethylhept-4-en-2-ynal
SMILESCC(C)(C)C=CC#CC=O
InChIInChI=1S/C9H12O/c1-9(2,3)7-5-4-6-8-10/h5,7-8H,1-3H3
InChIKeyPSNFTENOCDDOAO-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.79
Rot. Bonds

About 6,6-dimethylhept-4-en-2-ynal

6,6-dimethylhept-4-en-2-ynal (PubChem CID 165359067) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 6,6-dimethylhept-4-en-2-ynal.

Molecular Properties

Compound Name6,6-dimethylhept-4-en-2-ynal
PubChem CID165359067
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name6,6-dimethylhept-4-en-2-ynal
SMILESCC(C)(C)C=CC#CC=O
InChIInChI=1S/C9H12O/c1-9(2,3)7-5-4-6-8-10/h5,7-8H,1-3H3
InChIKeyPSNFTENOCDDOAO-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylhept-4-en-2-ynal?
The IUPAC name of 6,6-dimethylhept-4-en-2-ynal (CID 165359067) is 6,6-dimethylhept-4-en-2-ynal.
What is the SMILES notation for 6,6-dimethylhept-4-en-2-ynal?
The canonical SMILES for 6,6-dimethylhept-4-en-2-ynal is CC(C)(C)C=CC#CC=O.
What is the InChIKey of 6,6-dimethylhept-4-en-2-ynal?
The InChIKey is PSNFTENOCDDOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-9(2,3)7-5-4-6-8-10/h5,7-8H,1-3H3.
What are the key properties of 6,6-dimethylhept-4-en-2-ynal?
6,6-dimethylhept-4-en-2-ynal has a molecular weight of 136.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylhept-4-en-2-ynal is sourced from PubChem (CID 165359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).