3,4,7-trimethyloct-1-yne

C11H20 — CID 123163898

IUPAC3,4,7-trimethyloct-1-yne
SMILESC#CC(C)C(C)CCC(C)C
InChIInChI=1S/C11H20/c1-6-10(4)11(5)8-7-9(2)3/h1,9-11H,7-8H2,2-5H3
InChIKeyKZATYEJVQSLLRA-UHFFFAOYSA-N
MW152.28 g/mol
LogP3.33
Rot. Bonds4

About 3,4,7-trimethyloct-1-yne

3,4,7-trimethyloct-1-yne (PubChem CID 123163898) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is 3,4,7-trimethyloct-1-yne.

Molecular Properties

Compound Name3,4,7-trimethyloct-1-yne
PubChem CID123163898
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name3,4,7-trimethyloct-1-yne
SMILESC#CC(C)C(C)CCC(C)C
InChIInChI=1S/C11H20/c1-6-10(4)11(5)8-7-9(2)3/h1,9-11H,7-8H2,2-5H3
InChIKeyKZATYEJVQSLLRA-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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'}

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Related Compounds

1-Nonyne, 7-methyl-
CID 522420
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
(But-3-yn-2-yl)cyclopentane
CID 147583113
8-Methylnon-1-yne
CID 123569
7-Methyloct-1-yne
CID 14058185
(2-Methylbut-3-yn-1-yl)cyclobutane
CID 167719771
(7R)-7-methylnon-1-yne
CID 13816746
Tetramethylde-cyne
CID 22267109
i-Dodecin
CID 53639128
7-Ethyldodeca-1,8-diyne
CID 57163079
13-Methyltetradec-1-yne
CID 57878215

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyloct-1-yne?
The IUPAC name of 3,4,7-trimethyloct-1-yne (CID 123163898) is 3,4,7-trimethyloct-1-yne.
What is the SMILES notation for 3,4,7-trimethyloct-1-yne?
The canonical SMILES for 3,4,7-trimethyloct-1-yne is C#CC(C)C(C)CCC(C)C.
What is the InChIKey of 3,4,7-trimethyloct-1-yne?
The InChIKey is KZATYEJVQSLLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-6-10(4)11(5)8-7-9(2)3/h1,9-11H,7-8H2,2-5H3.
What are the key properties of 3,4,7-trimethyloct-1-yne?
3,4,7-trimethyloct-1-yne has a molecular weight of 152.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyloct-1-yne is sourced from PubChem (CID 123163898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).