ethane;3-methylpent-1-yne

C14H34 — CID 142058768

IUPACethane;3-methylpent-1-yne
SMILESC#CC(C)CC.CC.CC.CC.CC
InChIInChI=1S/C6H10.4C2H6/c1-4-6(3)5-2;4*1-2/h1,6H,5H2,2-3H3;4*1-2H3
InChIKeyIZCPHFHQVYTANE-UHFFFAOYSA-N
MW202.43 g/mol
LogP5.77
Rot. Bonds1

About ethane;3-methylpent-1-yne

ethane;3-methylpent-1-yne (PubChem CID 142058768) has the molecular formula C14H34 and a molecular weight of 202.43 g/mol. Its IUPAC name is ethane;3-methylpent-1-yne.

Molecular Properties

Compound Nameethane;3-methylpent-1-yne
PubChem CID142058768
Molecular FormulaC14H34
Molecular Weight202.43 g/mol
Exact Mass202.27
IUPAC Nameethane;3-methylpent-1-yne
SMILESC#CC(C)CC.CC.CC.CC.CC
InChIInChI=1S/C6H10.4C2H6/c1-4-6(3)5-2;4*1-2/h1,6H,5H2,2-3H3;4*1-2H3
InChIKeyIZCPHFHQVYTANE-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500202.43
LogP ≤ 55.77
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

3,6-Dimethyl-4-octyne
CID 13485082
3-Heptyne, 2,6-dimethyl-
CID 519669
3-Heptyne, 2,2,6-trimethyl
CID 529286
4-Octyne, 2,7-dimethyl
CID 529294
3,4-Dimethylhexa-1,5-diyne
CID 12687479
2-Methylnon-4-yne
CID 13707967
3-Methylnon-4-yne
CID 13707968
2,6-Dimethyl-4-octyne
CID 24977152
2-Methyl-4-octyne
CID 548928
Trimethyl(4-methylpent-1-ynyl)stannane
CID 14546667
2,3,8,9-Tetramethyldeca-4,6-diyne
CID 134978043
3,8-Dimethyldeca-4,6-diyne
CID 13115246

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpent-1-yne?
The IUPAC name of ethane;3-methylpent-1-yne (CID 142058768) is ethane;3-methylpent-1-yne.
What is the SMILES notation for ethane;3-methylpent-1-yne?
The canonical SMILES for ethane;3-methylpent-1-yne is C#CC(C)CC.CC.CC.CC.CC.
What is the InChIKey of ethane;3-methylpent-1-yne?
The InChIKey is IZCPHFHQVYTANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.4C2H6/c1-4-6(3)5-2;4*1-2/h1,6H,5H2,2-3H3;4*1-2H3.
What are the key properties of ethane;3-methylpent-1-yne?
ethane;3-methylpent-1-yne has a molecular weight of 202.43 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpent-1-yne is sourced from PubChem (CID 142058768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).