ethane;2-methylpropane;prop-1-yne

C13H32 — CID 142048678

IUPACethane;2-methylpropane;prop-1-yne
SMILESC#CC.CC.CC.CC.CC(C)C
InChIInChI=1S/C4H10.C3H4.3C2H6/c1-4(2)3;1-3-2;3*1-2/h4H,1-3H3;1H,2H3;3*1-2H3
InChIKeyBBSPVCATLZXRGE-UHFFFAOYSA-N
MW188.40 g/mol
LogP5.38
Rot. Bonds

About ethane;2-methylpropane;prop-1-yne

ethane;2-methylpropane;prop-1-yne (PubChem CID 142048678) has the molecular formula C13H32 and a molecular weight of 188.40 g/mol. Its IUPAC name is ethane;2-methylpropane;prop-1-yne.

Molecular Properties

Compound Nameethane;2-methylpropane;prop-1-yne
PubChem CID142048678
Molecular FormulaC13H32
Molecular Weight188.40 g/mol
Exact Mass188.25
IUPAC Nameethane;2-methylpropane;prop-1-yne
SMILESC#CC.CC.CC.CC.CC(C)C
InChIInChI=1S/C4H10.C3H4.3C2H6/c1-4(2)3;1-3-2;3*1-2/h4H,1-3H3;1H,2H3;3*1-2H3
InChIKeyBBSPVCATLZXRGE-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500188.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;prop-1-yne?
The IUPAC name of ethane;2-methylpropane;prop-1-yne (CID 142048678) is ethane;2-methylpropane;prop-1-yne.
What is the SMILES notation for ethane;2-methylpropane;prop-1-yne?
The canonical SMILES for ethane;2-methylpropane;prop-1-yne is C#CC.CC.CC.CC.CC(C)C.
What is the InChIKey of ethane;2-methylpropane;prop-1-yne?
The InChIKey is BBSPVCATLZXRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H4.3C2H6/c1-4(2)3;1-3-2;3*1-2/h4H,1-3H3;1H,2H3;3*1-2H3.
What are the key properties of ethane;2-methylpropane;prop-1-yne?
ethane;2-methylpropane;prop-1-yne has a molecular weight of 188.40 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;prop-1-yne is sourced from PubChem (CID 142048678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).