2,2-dimethylhept-6-ynal

C9H14O — CID 122240233

IUPAC2,2-dimethylhept-6-ynal
SMILESC#CCCCC(C)(C)C=O
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(2,3)8-10/h1,8H,5-7H2,2-3H3
InChIKeyUNULHHFJUYFKTC-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds4

About 2,2-dimethylhept-6-ynal

2,2-dimethylhept-6-ynal (PubChem CID 122240233) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,2-dimethylhept-6-ynal.

Molecular Properties

Compound Name2,2-dimethylhept-6-ynal
PubChem CID122240233
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,2-dimethylhept-6-ynal
SMILESC#CCCCC(C)(C)C=O
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(2,3)8-10/h1,8H,5-7H2,2-3H3
InChIKeyUNULHHFJUYFKTC-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.02
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhept-6-ynal?
The IUPAC name of 2,2-dimethylhept-6-ynal (CID 122240233) is 2,2-dimethylhept-6-ynal.
What is the SMILES notation for 2,2-dimethylhept-6-ynal?
The canonical SMILES for 2,2-dimethylhept-6-ynal is C#CCCCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylhept-6-ynal?
The InChIKey is UNULHHFJUYFKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-7-9(2,3)8-10/h1,8H,5-7H2,2-3H3.
What are the key properties of 2,2-dimethylhept-6-ynal?
2,2-dimethylhept-6-ynal has a molecular weight of 138.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhept-6-ynal is sourced from PubChem (CID 122240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).