3-ethyl-3-methylhept-1-yne

C10H18 — CID 12036480

IUPAC3-ethyl-3-methylhept-1-yne
SMILESC#CC(C)(CC)CCCC
InChIInChI=1S/C10H18/c1-5-8-9-10(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3
InChIKeySVHYSVAWGADRIK-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.23
Rot. Bonds4

About 3-ethyl-3-methylhept-1-yne

3-ethyl-3-methylhept-1-yne (PubChem CID 12036480) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 3-ethyl-3-methylhept-1-yne.

Molecular Properties

Compound Name3-ethyl-3-methylhept-1-yne
PubChem CID12036480
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name3-ethyl-3-methylhept-1-yne
SMILESC#CC(C)(CC)CCCC
InChIInChI=1S/C10H18/c1-5-8-9-10(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3
InChIKeySVHYSVAWGADRIK-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.23
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 3-ethyl-3-methylhept-1-yne?
The IUPAC name of 3-ethyl-3-methylhept-1-yne (CID 12036480) is 3-ethyl-3-methylhept-1-yne.
What is the SMILES notation for 3-ethyl-3-methylhept-1-yne?
The canonical SMILES for 3-ethyl-3-methylhept-1-yne is C#CC(C)(CC)CCCC.
What is the InChIKey of 3-ethyl-3-methylhept-1-yne?
The InChIKey is SVHYSVAWGADRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-5-8-9-10(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3.
What are the key properties of 3-ethyl-3-methylhept-1-yne?
3-ethyl-3-methylhept-1-yne has a molecular weight of 138.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methylhept-1-yne is sourced from PubChem (CID 12036480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).