butane;2-methylbut-1-en-3-yne

C9H16 — CID 145419919

IUPACbutane;2-methylbut-1-en-3-yne
SMILESC#CC(=C)C.CCCC
InChIInChI=1S/C5H6.C4H10/c1-4-5(2)3;1-3-4-2/h1H,2H2,3H3;3-4H2,1-2H3
InChIKeyBMWKOBYEMDRLPY-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds1

About butane;2-methylbut-1-en-3-yne

butane;2-methylbut-1-en-3-yne (PubChem CID 145419919) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is butane;2-methylbut-1-en-3-yne.

Molecular Properties

Compound Namebutane;2-methylbut-1-en-3-yne
PubChem CID145419919
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Namebutane;2-methylbut-1-en-3-yne
SMILESC#CC(=C)C.CCCC
InChIInChI=1S/C5H6.C4H10/c1-4-5(2)3;1-3-4-2/h1H,2H2,3H3;3-4H2,1-2H3
InChIKeyBMWKOBYEMDRLPY-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.00
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

butane;ethane;2-methylprop-1-ene
CID 142168819
butane;ethane;2-methylbut-1-ene
CID 142050807
CID 171375325
CID 171375325
3-methylidenedodec-1-yne
CID 101018984
bis(2-methylprop-1-ene);propane
CID 159493997
butane;but-1-ene;2-methylprop-1-ene
CID 158176864
butane;but-1-yne;propane
CID 155749259
3-ethynyl-2-methyloct-1-en-3-ol
CID 71390392
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CID 174326031
(2E)-2-(1-cyclopropylethylidene)-3-methylidenepent-4-yn-1-amine
CID 129025040
2-propoxyprop-2-en-1-ol
CID 89416516
butane;3-methylhexa-1,2-diene
CID 145158115

Frequently Asked Questions

What is the IUPAC name of butane;2-methylbut-1-en-3-yne?
The IUPAC name of butane;2-methylbut-1-en-3-yne (CID 145419919) is butane;2-methylbut-1-en-3-yne.
What is the SMILES notation for butane;2-methylbut-1-en-3-yne?
The canonical SMILES for butane;2-methylbut-1-en-3-yne is C#CC(=C)C.CCCC.
What is the InChIKey of butane;2-methylbut-1-en-3-yne?
The InChIKey is BMWKOBYEMDRLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.C4H10/c1-4-5(2)3;1-3-4-2/h1H,2H2,3H3;3-4H2,1-2H3.
What are the key properties of butane;2-methylbut-1-en-3-yne?
butane;2-methylbut-1-en-3-yne has a molecular weight of 124.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methylbut-1-en-3-yne is sourced from PubChem (CID 145419919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).