4,4-dimethylhept-1-yne

C9H16 — CID 54097689

IUPAC4,4-dimethylhept-1-yne
SMILESC#CCC(C)(C)CCC
InChIInChI=1S/C9H16/c1-5-7-9(3,4)8-6-2/h1H,6-8H2,2-4H3
InChIKeyMAOGUEJNXMLUGM-UHFFFAOYSA-N
MW124.23 g/mol
LogP2.84
Rot. Bonds3

About 4,4-dimethylhept-1-yne

4,4-dimethylhept-1-yne (PubChem CID 54097689) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 4,4-dimethylhept-1-yne.

Molecular Properties

Compound Name4,4-dimethylhept-1-yne
PubChem CID54097689
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name4,4-dimethylhept-1-yne
SMILESC#CCC(C)(C)CCC
InChIInChI=1S/C9H16/c1-5-7-9(3,4)8-6-2/h1H,6-8H2,2-4H3
InChIKeyMAOGUEJNXMLUGM-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 4,4-dimethylhept-1-yne?
The IUPAC name of 4,4-dimethylhept-1-yne (CID 54097689) is 4,4-dimethylhept-1-yne.
What is the SMILES notation for 4,4-dimethylhept-1-yne?
The canonical SMILES for 4,4-dimethylhept-1-yne is C#CCC(C)(C)CCC.
What is the InChIKey of 4,4-dimethylhept-1-yne?
The InChIKey is MAOGUEJNXMLUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-5-7-9(3,4)8-6-2/h1H,6-8H2,2-4H3.
What are the key properties of 4,4-dimethylhept-1-yne?
4,4-dimethylhept-1-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 4,4-dimethylhept-1-yne is sourced from PubChem (CID 54097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).