5,6,7-trimethyloct-3-yne

C11H20 — CID 123456158

IUPAC5,6,7-trimethyloct-3-yne
SMILESCCC#CC(C)C(C)C(C)C
InChIInChI=1S/C11H20/c1-6-7-8-10(4)11(5)9(2)3/h9-11H,6H2,1-5H3
InChIKeyVMXRSJLJZJUSIZ-UHFFFAOYSA-N
MW152.28 g/mol
LogP3.33
Rot. Bonds2

About 5,6,7-trimethyloct-3-yne

5,6,7-trimethyloct-3-yne (PubChem CID 123456158) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is 5,6,7-trimethyloct-3-yne.

Molecular Properties

Compound Name5,6,7-trimethyloct-3-yne
PubChem CID123456158
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name5,6,7-trimethyloct-3-yne
SMILESCCC#CC(C)C(C)C(C)C
InChIInChI=1S/C11H20/c1-6-7-8-10(4)11(5)9(2)3/h9-11H,6H2,1-5H3
InChIKeyVMXRSJLJZJUSIZ-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,6,7-trimethyloct-3-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-6-methylhept-3-yne
CID 160743757
4,5,6-trimethylhept-2-yne
CID 123613876
CID 22408840
CID 22408840
(2S)-hept-4-yn-2-ol
CID 7568791
1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene
CID 83924957
(3R)-hept-4-yn-3-ol
CID 7010447
1-(3-methylhept-4-yn-2-yl)-4-propylbenzene
CID 83921562
hex-3-yne-2-sulfinate
CID 91139894
2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene
CID 83929700
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049
1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
CID 83925516
1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene
CID 135008661

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyloct-3-yne?
The IUPAC name of 5,6,7-trimethyloct-3-yne (CID 123456158) is 5,6,7-trimethyloct-3-yne.
What is the SMILES notation for 5,6,7-trimethyloct-3-yne?
The canonical SMILES for 5,6,7-trimethyloct-3-yne is CCC#CC(C)C(C)C(C)C.
What is the InChIKey of 5,6,7-trimethyloct-3-yne?
The InChIKey is VMXRSJLJZJUSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-6-7-8-10(4)11(5)9(2)3/h9-11H,6H2,1-5H3.
What are the key properties of 5,6,7-trimethyloct-3-yne?
5,6,7-trimethyloct-3-yne has a molecular weight of 152.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyloct-3-yne is sourced from PubChem (CID 123456158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).