2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane

C65H134N2O3 — CID 177193972

IUPAC2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane
SMILESC=C.C=C1C(=O)C(NCCCN(CCCCCCCCCCCCCCCC)CCCCCCCC(CCCCCCCC)CCCCCCCC)=C1C.C=CO.CC(C)(C)C.CCC.CCC.CO
InChIInChI=1S/C49H94N2O.C5H12.2C3H8.C2H4O.C2H4.CH4O/c1-6-9-12-15-18-19-20-21-22-23-24-25-30-35-42-51(44-37-41-50-48-45(4)46(5)49(48)52)43-36-31-26-29-34-40-47(38-32-27-16-13-10-7-2)39-33-28-17-14-11-8-3;1-5(2,3)4;2*1-3-2;1-2-3;2*1-2/h47,50H,5-44H2,1-4H3;1-4H3;2*3H2,1-2H3;2-3H,1H2;1-2H2;2H,1H3
InChIKeyFXRXNFVGAJHWSJ-UHFFFAOYSA-N
MW991.80 g/mol
LogP21.60
Rot. Bonds42

About 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane

2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane (PubChem CID 177193972) has the molecular formula C65H134N2O3 and a molecular weight of 991.80 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane.

Molecular Properties

Compound Name2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane
PubChem CID177193972
Molecular FormulaC65H134N2O3
Molecular Weight991.80 g/mol
Exact Mass991.04
IUPAC Name2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane
SMILESC=C.C=C1C(=O)C(NCCCN(CCCCCCCCCCCCCCCC)CCCCCCCC(CCCCCCCC)CCCCCCCC)=C1C.C=CO.CC(C)(C)C.CCC.CCC.CO
InChIInChI=1S/C49H94N2O.C5H12.2C3H8.C2H4O.C2H4.CH4O/c1-6-9-12-15-18-19-20-21-22-23-24-25-30-35-42-51(44-37-41-50-48-45(4)46(5)49(48)52)43-36-31-26-29-34-40-47(38-32-27-16-13-10-7-2)39-33-28-17-14-11-8-3;1-5(2,3)4;2*1-3-2;1-2-3;2*1-2/h47,50H,5-44H2,1-4H3;1-4H3;2*3H2,1-2H3;2-3H,1H2;1-2H2;2H,1H3
InChIKeyFXRXNFVGAJHWSJ-UHFFFAOYSA-N
XLogP21.60
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.80
LogP ≤ 521.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one
CID 170756751
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 177193949
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
3-[3-[10-butyltetradecyl(9-pentyltetradecyl)amino]propylamino]-4-ethylcyclobut-3-ene-1,2-dione
CID 177193880
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
CID 170755191
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane?
The IUPAC name of 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane (CID 177193972) is 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane.
What is the SMILES notation for 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane?
The canonical SMILES for 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane is C=C.C=C1C(=O)C(NCCCN(CCCCCCCCCCCCCCCC)CCCCCCCC(CCCCCCCC)CCCCCCCC)=C1C.C=CO.CC(C)(C)C.CCC.CCC.CO.
What is the InChIKey of 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane?
The InChIKey is FXRXNFVGAJHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N2O.C5H12.2C3H8.C2H4O.C2H4.CH4O/c1-6-9-12-15-18-19-20-21-22-23-24-25-30-35-42-51(44-37-41-50-48-45(4)46(5)49(48)52)43-36-31-26-29-34-40-47(38-32-27-16-13-10-7-2)39-33-28-17-14-11-8-3;1-5(2,3)4;2*1-3-2;1-2-3;2*1-2/h47,50H,5-44H2,1-4H3;1-4H3;2*3H2,1-2H3;2-3H,1H2;1-2H2;2H,1H3.
What are the key properties of 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane?
2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane has a molecular weight of 991.80 g/mol, XLogP of 21.60, 42 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane is sourced from PubChem (CID 177193972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).