but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene

C26H54 — CID 91612925

IUPACbut-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene
SMILESC/C=C(/C)CC.C=CCC.CC.CC#CCCCC.CCCC(C)CC
InChIInChI=1S/C7H16.C7H12.C6H12.C4H8.C2H6/c1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-6(3)5-2;1-3-4-2;1-2/h7H,4-6H2,1-3H3;3,5,7H2,1-2H3;4H,5H2,1-3H3;3H,1,4H2,2H3;1-2H3/b;;6-4-;;
InChIKeyBRNBFNBOIXBUCE-WMMVKIBCSA-N
MW366.72 g/mol
LogP10.00
Rot. Bonds7

About but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene

but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene (PubChem CID 91612925) has the molecular formula C26H54 and a molecular weight of 366.72 g/mol. Its IUPAC name is but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene.

Molecular Properties

Compound Namebut-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene
PubChem CID91612925
Molecular FormulaC26H54
Molecular Weight366.72 g/mol
Exact Mass366.42
IUPAC Namebut-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene
SMILESC/C=C(/C)CC.C=CCC.CC.CC#CCCCC.CCCC(C)CC
InChIInChI=1S/C7H16.C7H12.C6H12.C4H8.C2H6/c1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-6(3)5-2;1-3-4-2;1-2/h7H,4-6H2,1-3H3;3,5,7H2,1-2H3;4H,5H2,1-3H3;3H,1,4H2,2H3;1-2H3/b;;6-4-;;
InChIKeyBRNBFNBOIXBUCE-WMMVKIBCSA-N
XLogP10.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.72
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene?
The IUPAC name of but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene (CID 91612925) is but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene.
What is the SMILES notation for but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene?
The canonical SMILES for but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene is C/C=C(/C)CC.C=CCC.CC.CC#CCCCC.CCCC(C)CC.
What is the InChIKey of but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene?
The InChIKey is BRNBFNBOIXBUCE-WMMVKIBCSA-N. The full InChI is InChI=1S/C7H16.C7H12.C6H12.C4H8.C2H6/c1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-6(3)5-2;1-3-4-2;1-2/h7H,4-6H2,1-3H3;3,5,7H2,1-2H3;4H,5H2,1-3H3;3H,1,4H2,2H3;1-2H3/b;;6-4-;;.
What are the key properties of but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene?
but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene has a molecular weight of 366.72 g/mol, XLogP of 10.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;hept-2-yne;3-methylhexane;(Z)-3-methylpent-2-ene is sourced from PubChem (CID 91612925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).