acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane

C41H82 — CID 177061098

IUPACacetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane
SMILESC#C.C=C.CC.CC.CC.CC(C)=CC(C)CC(C)(C)c1ccc(C)cc1.CCC.CCCCCCCCCCC
InChIInChI=1S/C17H26.C11H24.C3H8.3C2H6.C2H4.C2H2/c1-13(2)11-15(4)12-17(5,6)16-9-7-14(3)8-10-16;1-3-5-7-9-11-10-8-6-4-2;1-3-2;5*1-2/h7-11,15H,12H2,1-6H3;3-11H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H2;1-2H
InChIKeyGVXOQHHTCYITPS-UHFFFAOYSA-N
MW575.11 g/mol
LogP15.35
Rot. Bonds12

About acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane

acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane (PubChem CID 177061098) has the molecular formula C41H82 and a molecular weight of 575.11 g/mol. Its IUPAC name is acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane.

Molecular Properties

Compound Nameacetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane
PubChem CID177061098
Molecular FormulaC41H82
Molecular Weight575.11 g/mol
Exact Mass574.64
IUPAC Nameacetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane
SMILESC#C.C=C.CC.CC.CC.CC(C)=CC(C)CC(C)(C)c1ccc(C)cc1.CCC.CCCCCCCCCCC
InChIInChI=1S/C17H26.C11H24.C3H8.3C2H6.C2H4.C2H2/c1-13(2)11-15(4)12-17(5,6)16-9-7-14(3)8-10-16;1-3-5-7-9-11-10-8-6-4-2;1-3-2;5*1-2/h7-11,15H,12H2,1-6H3;3-11H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H2;1-2H
InChIKeyGVXOQHHTCYITPS-UHFFFAOYSA-N
XLogP15.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 515.35
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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Related Compounds

4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline
CID 177061061
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CID 177061034
2-(4-methylphenyl)octan-2-ol
CID 65144778
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane
CID 143231657
formaldehyde;hexane;1,4-xylene
CID 143308406
2-methyl-2-(4-methylphenyl)propan-1-amine;propane
CID 143028408
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-piperidin-4-ylpiperidine
CID 167693962
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
CID 157406316

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane?
The IUPAC name of acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane (CID 177061098) is acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane.
What is the SMILES notation for acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane?
The canonical SMILES for acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane is C#C.C=C.CC.CC.CC.CC(C)=CC(C)CC(C)(C)c1ccc(C)cc1.CCC.CCCCCCCCCCC.
What is the InChIKey of acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane?
The InChIKey is GVXOQHHTCYITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26.C11H24.C3H8.3C2H6.C2H4.C2H2/c1-13(2)11-15(4)12-17(5,6)16-9-7-14(3)8-10-16;1-3-5-7-9-11-10-8-6-4-2;1-3-2;5*1-2/h7-11,15H,12H2,1-6H3;3-11H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H2;1-2H.
What are the key properties of acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane?
acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane has a molecular weight of 575.11 g/mol, XLogP of 15.35, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;ethene;1-methyl-4-(2,4,6-trimethylhept-5-en-2-yl)benzene;propane;undecane is sourced from PubChem (CID 177061098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).