(Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane

C22H51NO — CID 142052859

IUPAC(Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane
SMILESC/C=C(\C)O.C/C=C\C.CC.CC(C)CC(C)(C)C.CCN(C)C
InChIInChI=1S/C8H18.C4H11N.C4H8O.C4H8.C2H6/c1-7(2)6-8(3,4)5;1-4-5(2)3;1-3-4(2)5;1-3-4-2;1-2/h7H,6H2,1-5H3;4H2,1-3H3;3,5H,1-2H3;3-4H,1-2H3;1-2H3/b;;4-3+;4-3-;
InChIKeyIFKKQLLTRICQEK-RIPSJMENSA-N
MW345.66 g/mol
LogP7.72
Rot. Bonds2

About (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane

(Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane (PubChem CID 142052859) has the molecular formula C22H51NO and a molecular weight of 345.66 g/mol. Its IUPAC name is (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane.

Molecular Properties

Compound Name(Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane
PubChem CID142052859
Molecular FormulaC22H51NO
Molecular Weight345.66 g/mol
Exact Mass345.40
IUPAC Name(Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane
SMILESC/C=C(\C)O.C/C=C\C.CC.CC(C)CC(C)(C)C.CCN(C)C
InChIInChI=1S/C8H18.C4H11N.C4H8O.C4H8.C2H6/c1-7(2)6-8(3,4)5;1-4-5(2)3;1-3-4(2)5;1-3-4-2;1-2/h7H,6H2,1-5H3;4H2,1-3H3;3,5H,1-2H3;3-4H,1-2H3;1-2H3/b;;4-3+;4-3-;
InChIKeyIFKKQLLTRICQEK-RIPSJMENSA-N
XLogP7.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.66
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane with MolForge

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Launch Full Analysis

Related Compounds

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CID 174882537
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CID 159474446
(E)-N,N,3,5,5-pentamethylhex-1-en-1-amine
CID 134933360
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CID 153344333
N,N-dimethylethanamine;2-methylpropane
CID 145274023
2,4,4-trimethylpentanal;2,2,4-trimethylpentane
CID 172777004
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
N,N-dimethylethanamine;N,N-dimethylmethanamine;ethane
CID 142201174
N-ethyl-N,2,4,4-tetramethylpentan-1-amine
CID 163702112
N,N-dimethylethanamine;2-hydroxypropanoic acid
CID 174810971

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane?
The IUPAC name of (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane (CID 142052859) is (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane.
What is the SMILES notation for (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane?
The canonical SMILES for (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane is C/C=C(\C)O.C/C=C\C.CC.CC(C)CC(C)(C)C.CCN(C)C.
What is the InChIKey of (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane?
The InChIKey is IFKKQLLTRICQEK-RIPSJMENSA-N. The full InChI is InChI=1S/C8H18.C4H11N.C4H8O.C4H8.C2H6/c1-7(2)6-8(3,4)5;1-4-5(2)3;1-3-4(2)5;1-3-4-2;1-2/h7H,6H2,1-5H3;4H2,1-3H3;3,5H,1-2H3;3-4H,1-2H3;1-2H3/b;;4-3+;4-3-;.
What are the key properties of (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane?
(Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane has a molecular weight of 345.66 g/mol, XLogP of 7.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;(E)-but-2-en-2-ol;N,N-dimethylethanamine;ethane;2,2,4-trimethylpentane is sourced from PubChem (CID 142052859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).