5-ethynyl-3,5-dimethyloctane

C12H22 — CID 101010362

IUPAC5-ethynyl-3,5-dimethyloctane
SMILESC#CC(C)(CCC)CC(C)CC
InChIInChI=1S/C12H22/c1-6-9-12(5,8-3)10-11(4)7-2/h3,11H,6-7,9-10H2,1-2,4-5H3
InChIKeyGWHOCJNJFSJGGY-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds5

About 5-ethynyl-3,5-dimethyloctane

5-ethynyl-3,5-dimethyloctane (PubChem CID 101010362) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 5-ethynyl-3,5-dimethyloctane.

Molecular Properties

Compound Name5-ethynyl-3,5-dimethyloctane
PubChem CID101010362
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name5-ethynyl-3,5-dimethyloctane
SMILESC#CC(C)(CCC)CC(C)CC
InChIInChI=1S/C12H22/c1-6-9-12(5,8-3)10-11(4)7-2/h3,11H,6-7,9-10H2,1-2,4-5H3
InChIKeyGWHOCJNJFSJGGY-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.86
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

(3S)-5-ethyl-3,5-dimethyloctane
CID 143713459
ethene;(3S)-5-ethyl-3,5-dimethyloctane;propane
CID 143713458
2,5-dimethyl-2-propylheptanenitrile
CID 176966575
5-ethyl-3-methyl-5-propyloctane
CID 57492740
3-ethyl-5-methylhept-1-yn-3-ol
CID 557731
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
[4-methyl-2-(phosphanylmethyl)-2-propylhexyl]phosphane
CID 58351252
2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile
CID 19602172
3,5,5,8-tetramethyldecane
CID 57491683
4-ethyl-3,3-dimethylhept-1-yne
CID 143369467
2,2,4-trimethylhexanoic acid
CID 15564208

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3,5-dimethyloctane?
The IUPAC name of 5-ethynyl-3,5-dimethyloctane (CID 101010362) is 5-ethynyl-3,5-dimethyloctane.
What is the SMILES notation for 5-ethynyl-3,5-dimethyloctane?
The canonical SMILES for 5-ethynyl-3,5-dimethyloctane is C#CC(C)(CCC)CC(C)CC.
What is the InChIKey of 5-ethynyl-3,5-dimethyloctane?
The InChIKey is GWHOCJNJFSJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-9-12(5,8-3)10-11(4)7-2/h3,11H,6-7,9-10H2,1-2,4-5H3.
What are the key properties of 5-ethynyl-3,5-dimethyloctane?
5-ethynyl-3,5-dimethyloctane has a molecular weight of 166.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3,5-dimethyloctane is sourced from PubChem (CID 101010362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).