acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane

C28H42 — CID 142803515

IUPACacetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane
SMILESC#C.C/C=C\C=C/C/C(C)=C/C=C(C)C.C=C(CC)c1cccc(C)c1.CC
InChIInChI=1S/C13H20.C11H14.C2H6.C2H2/c1-5-6-7-8-9-13(4)11-10-12(2)3;1-4-10(3)11-7-5-6-9(2)8-11;2*1-2/h5-8,10-11H,9H2,1-4H3;5-8H,3-4H2,1-2H3;1-2H3;1-2H/b6-5-,8-7-,13-11+;;;
InChIKeyXXYAARFOPCGHNM-WWZPQFDNSA-N
MW378.64 g/mol
LogP9.12
Rot. Bonds6

About acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane

acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane (PubChem CID 142803515) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane.

Molecular Properties

Compound Nameacetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane
PubChem CID142803515
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Nameacetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane
SMILESC#C.C/C=C\C=C/C/C(C)=C/C=C(C)C.C=C(CC)c1cccc(C)c1.CC
InChIInChI=1S/C13H20.C11H14.C2H6.C2H2/c1-5-6-7-8-9-13(4)11-10-12(2)3;1-4-10(3)11-7-5-6-9(2)8-11;2*1-2/h5-8,10-11H,9H2,1-4H3;5-8H,3-4H2,1-2H3;1-2H3;1-2H/b6-5-,8-7-,13-11+;;;
InChIKeyXXYAARFOPCGHNM-WWZPQFDNSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane?
The IUPAC name of acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane (CID 142803515) is acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane.
What is the SMILES notation for acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane?
The canonical SMILES for acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane is C#C.C/C=C\C=C/C/C(C)=C/C=C(C)C.C=C(CC)c1cccc(C)c1.CC.
What is the InChIKey of acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane?
The InChIKey is XXYAARFOPCGHNM-WWZPQFDNSA-N. The full InChI is InChI=1S/C13H20.C11H14.C2H6.C2H2/c1-5-6-7-8-9-13(4)11-10-12(2)3;1-4-10(3)11-7-5-6-9(2)8-11;2*1-2/h5-8,10-11H,9H2,1-4H3;5-8H,3-4H2,1-2H3;1-2H3;1-2H/b6-5-,8-7-,13-11+;;;.
What are the key properties of acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane?
acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane has a molecular weight of 378.64 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-but-1-en-2-yl-3-methylbenzene;(4E,7Z,9Z)-2,5-dimethylundeca-2,4,7,9-tetraene;ethane is sourced from PubChem (CID 142803515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).