acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane

C56H118O2 — CID 166101118

IUPACacetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane
SMILESC#C.C/C=C\C.C=CO.CCCCCCCC.CCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(C)CCCCCCCCC.CO
InChIInChI=1S/C28H58.C11H24.C8H18.C4H8.C2H4O.C2H2.CH4O/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27-28(3)26-24-22-20-11-9-7-5-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;1-2-3;2*1-2/h28H,4-27H2,1-3H3;3-11H2,1-2H3;3-8H2,1-2H3;3-4H,1-2H3;2-3H,1H2;1-2H;2H,1H3/b;;;4-3-;;;
InChIKeyFTKFWIWACZTWRY-PCDFQMOPSA-N
MW823.56 g/mol
LogP21.06
Rot. Bonds37

About acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane

acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane (PubChem CID 166101118) has the molecular formula C56H118O2 and a molecular weight of 823.56 g/mol. Its IUPAC name is acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane.

Molecular Properties

Compound Nameacetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane
PubChem CID166101118
Molecular FormulaC56H118O2
Molecular Weight823.56 g/mol
Exact Mass822.91
IUPAC Nameacetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane
SMILESC#C.C/C=C\C.C=CO.CCCCCCCC.CCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(C)CCCCCCCCC.CO
InChIInChI=1S/C28H58.C11H24.C8H18.C4H8.C2H4O.C2H2.CH4O/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27-28(3)26-24-22-20-11-9-7-5-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;1-2-3;2*1-2/h28H,4-27H2,1-3H3;3-11H2,1-2H3;3-8H2,1-2H3;3-4H,1-2H3;2-3H,1H2;1-2H;2H,1H3/b;;;4-3-;;;
InChIKeyFTKFWIWACZTWRY-PCDFQMOPSA-N
XLogP21.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.56
LogP ≤ 521.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane?
The IUPAC name of acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane (CID 166101118) is acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane.
What is the SMILES notation for acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane?
The canonical SMILES for acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane is C#C.C/C=C\C.C=CO.CCCCCCCC.CCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(C)CCCCCCCCC.CO.
What is the InChIKey of acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane?
The InChIKey is FTKFWIWACZTWRY-PCDFQMOPSA-N. The full InChI is InChI=1S/C28H58.C11H24.C8H18.C4H8.C2H4O.C2H2.CH4O/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27-28(3)26-24-22-20-11-9-7-5-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;1-2-3;2*1-2/h28H,4-27H2,1-3H3;3-11H2,1-2H3;3-8H2,1-2H3;3-4H,1-2H3;2-3H,1H2;1-2H;2H,1H3/b;;;4-3-;;;.
What are the key properties of acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane?
acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane has a molecular weight of 823.56 g/mol, XLogP of 21.06, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane is sourced from PubChem (CID 166101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).