azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene

C30H55F5N2O4 — CID 143232984

IUPACazocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene
SMILESC=C(F)/C(F)=C(/F)C(=C)F.CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CCF.CO.O=C1CCCCCCN1
InChIInChI=1S/C12H23NO2.C7H13NO.C6H4F4.C2H5F.C2H6.CH4O/c1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;9-7-5-3-1-2-4-6-8-7;1-3(7)5(9)6(10)4(2)8;1-2-3;2*1-2/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);1-6H2,(H,8,9);1-2H2;2H2,1H3;1-2H3;2H,1H3/b8-6+;;6-5-;;;
InChIKeyFJKKMLGVQWSJBO-FACZMUBUSA-N
MW602.77 g/mol
LogP8.04
Rot. Bonds10

About azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene

azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene (PubChem CID 143232984) has the molecular formula C30H55F5N2O4 and a molecular weight of 602.77 g/mol. Its IUPAC name is azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene.

Molecular Properties

Compound Nameazocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene
PubChem CID143232984
Molecular FormulaC30H55F5N2O4
Molecular Weight602.77 g/mol
Exact Mass602.41
IUPAC Nameazocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene
SMILESC=C(F)/C(F)=C(/F)C(=C)F.CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CCF.CO.O=C1CCCCCCN1
InChIInChI=1S/C12H23NO2.C7H13NO.C6H4F4.C2H5F.C2H6.CH4O/c1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;9-7-5-3-1-2-4-6-8-7;1-3(7)5(9)6(10)4(2)8;1-2-3;2*1-2/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);1-6H2,(H,8,9);1-2H2;2H2,1H3;1-2H3;2H,1H3/b8-6+;;6-5-;;;
InChIKeyFJKKMLGVQWSJBO-FACZMUBUSA-N
XLogP8.04
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

azepan-2-one;ethane;(E)-2-methoxy-8-methyldec-6-enamide
CID 143232917
1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide
CID 143232959
butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide
CID 143232897
(E)-2-methoxyundec-6-enamide
CID 143582513
(E)-2,5-dimethoxy-8-methyldec-6-enamide
CID 143232971
azepan-2-one;propan-2-ol
CID 174895110
azepan-2-one;methoxymethane
CID 86733033
azepan-2-one;ethane
CID 91592472
azepan-2-one;butan-2-one
CID 174586665
bis(azepan-2-one);dihydrochloride
CID 158190902
(E)-N-[2-(2-hydroxypentylamino)ethyl]-2-methoxy-8-methyldec-6-enamide
CID 143045684
azepan-2-one;fluoroboronic acid
CID 21102320

Frequently Asked Questions

What is the IUPAC name of azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene?
The IUPAC name of azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene (CID 143232984) is azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene.
What is the SMILES notation for azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene?
The canonical SMILES for azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene is C=C(F)/C(F)=C(/F)C(=C)F.CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CCF.CO.O=C1CCCCCCN1.
What is the InChIKey of azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene?
The InChIKey is FJKKMLGVQWSJBO-FACZMUBUSA-N. The full InChI is InChI=1S/C12H23NO2.C7H13NO.C6H4F4.C2H5F.C2H6.CH4O/c1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;9-7-5-3-1-2-4-6-8-7;1-3(7)5(9)6(10)4(2)8;1-2-3;2*1-2/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);1-6H2,(H,8,9);1-2H2;2H2,1H3;1-2H3;2H,1H3/b8-6+;;6-5-;;;.
What are the key properties of azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene?
azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene has a molecular weight of 602.77 g/mol, XLogP of 8.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene is sourced from PubChem (CID 143232984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).