1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C60H96O9PS- — CID 158557801

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=COCCC1CCCCC1.CC12CCC(CC1=O)C2(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.O=S(=O)=O.[PH2-]
InChIInChI=1S/C20H32O2.C10H16O.2C10H14O.C10H18O.O3S.H2P/c1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2-11-9-8-10-6-4-3-5-7-10;1-4(2)3;/h10-13,16-18H,4-9,14-15H2,1-3H3;7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3;2,10H,1,3-9H2;;1H2/q;;;;;;-1
InChIKeyHQMSTTHPHPZLPI-UHFFFAOYSA-N
MW1024.46 g/mol
LogP16.56
Rot. Bonds16

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 158557801) has the molecular formula C60H96O9PS- and a molecular weight of 1024.46 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID158557801
Molecular FormulaC60H96O9PS-
Molecular Weight1024.46 g/mol
Exact Mass1023.65
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=COCCC1CCCCC1.CC12CCC(CC1=O)C2(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.O=S(=O)=O.[PH2-]
InChIInChI=1S/C20H32O2.C10H16O.2C10H14O.C10H18O.O3S.H2P/c1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2-11-9-8-10-6-4-3-5-7-10;1-4(2)3;/h10-13,16-18H,4-9,14-15H2,1-3H3;7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3;2,10H,1,3-9H2;;1H2/q;;;;;;-1
InChIKeyHQMSTTHPHPZLPI-UHFFFAOYSA-N
XLogP16.56
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.46
LogP ≤ 516.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 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

1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
CID 158900602
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-methoxymethanol;tert-butyl 2-methylbutanoate
CID 161095237
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-ethoxybenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-yl-2-ethoxyphenol;bis(4-butan-2-ylphenol);methyl 5-butan-2-yl-2-(1-ethoxyethoxy)benzoate;methyl 5-butan-2-yl-2-hydroxybenzoate
CID 158766851
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(cyclohexylmethoxy)-2-methylpropoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(2-cyclohexyloxyethoxy)methyl]adamantane
CID 157218949
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
CID 157125767
1-[1-(2-cyclohexylethoxy)ethoxy]-4-phenyliodanuidylbenzene
CID 59503192

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 158557801) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is C=COCCC1CCCCC1.CC12CCC(CC1=O)C2(C)C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.O=S(=O)=O.[PH2-].
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HQMSTTHPHPZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C10H16O.2C10H14O.C10H18O.O3S.H2P/c1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2-11-9-8-10-6-4-3-5-7-10;1-4(2)3;/h10-13,16-18H,4-9,14-15H2,1-3H3;7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3;2,10H,1,3-9H2;;1H2/q;;;;;;-1.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 1024.46 g/mol, XLogP of 16.56, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-ethenoxyethylcyclohexane;phosphanide;sulfur trioxide;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 158557801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).