butane;ethane;prop-1-yne

C21H56 — CID 142051342

IUPACbutane;ethane;prop-1-yne
SMILESC#CC.CC.CC.CC.CC.CC.CC.CC.CCCC
InChIInChI=1S/C4H10.C3H4.7C2H6/c1-3-4-2;1-3-2;7*1-2/h3-4H2,1-2H3;1H,2H3;7*1-2H3
InChIKeyUIROHJISVUGHBG-UHFFFAOYSA-N
MW308.68 g/mol
LogP9.63
Rot. Bonds1

About butane;ethane;prop-1-yne

butane;ethane;prop-1-yne (PubChem CID 142051342) has the molecular formula C21H56 and a molecular weight of 308.68 g/mol. Its IUPAC name is butane;ethane;prop-1-yne.

Molecular Properties

Compound Namebutane;ethane;prop-1-yne
PubChem CID142051342
Molecular FormulaC21H56
Molecular Weight308.68 g/mol
Exact Mass308.44
IUPAC Namebutane;ethane;prop-1-yne
SMILESC#CC.CC.CC.CC.CC.CC.CC.CC.CCCC
InChIInChI=1S/C4H10.C3H4.7C2H6/c1-3-4-2;1-3-2;7*1-2/h3-4H2,1-2H3;1H,2H3;7*1-2H3
InChIKeyUIROHJISVUGHBG-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.68
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butane;ethane;prop-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Stannane, 1,3-butadiyne-1,4-diylbis[tributyl-
CID 11365627
Tributyl(but-2-ynyl)stannane
CID 11824080
Tributyl(2-tributylstannylvinyl)stannane
CID 101608709
CID 173369081
CID 173369081
Tetrabutyl(but-2-ynyl)-lambda5-stibane
CID 15001306
Acetylene;prop-1-yne
CID 18962725
Tributyl(pent-4-ynyl)stannane
CID 86095087
CID 90778398
CID 90778398
Butane;ethane;hepta-1,3,5-triyne;molecular hydrogen
CID 91282501
Acetylene;ethane;propane;prop-1-yne
CID 141766590
Butane;ethane;prop-1-yne
CID 141769182
Ethane;prop-1-yne
CID 141772631

Frequently Asked Questions

What is the IUPAC name of butane;ethane;prop-1-yne?
The IUPAC name of butane;ethane;prop-1-yne (CID 142051342) is butane;ethane;prop-1-yne.
What is the SMILES notation for butane;ethane;prop-1-yne?
The canonical SMILES for butane;ethane;prop-1-yne is C#CC.CC.CC.CC.CC.CC.CC.CC.CCCC.
What is the InChIKey of butane;ethane;prop-1-yne?
The InChIKey is UIROHJISVUGHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H4.7C2H6/c1-3-4-2;1-3-2;7*1-2/h3-4H2,1-2H3;1H,2H3;7*1-2H3.
What are the key properties of butane;ethane;prop-1-yne?
butane;ethane;prop-1-yne has a molecular weight of 308.68 g/mol, XLogP of 9.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;prop-1-yne is sourced from PubChem (CID 142051342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).