dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane

C36H70O4Sn — CID 174461876

IUPACdioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane
SMILESCCCCCCCCOC(=O)/C(CCCCCC(C)C)=C(/CCCCCC(C)C)C(=O)OCCCCCCCC.[SnH2]
InChIInChI=1S/C36H68O4.Sn.2H/c1-7-9-11-13-15-23-29-39-35(37)33(27-21-17-19-25-31(3)4)34(28-22-18-20-26-32(5)6)36(38)40-30-24-16-14-12-10-8-2;;;/h31-32H,7-30H2,1-6H3;;;/b34-33-;;;
InChIKeyRJGSJMBNCMYUSL-XBKIJCHSSA-N
MW685.66 g/mol
LogP10.39
Rot. Bonds28

About dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane

dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane (PubChem CID 174461876) has the molecular formula C36H70O4Sn and a molecular weight of 685.66 g/mol. Its IUPAC name is dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane.

Molecular Properties

Compound Namedioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane
PubChem CID174461876
Molecular FormulaC36H70O4Sn
Molecular Weight685.66 g/mol
Exact Mass686.43
IUPAC Namedioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane
SMILESCCCCCCCCOC(=O)/C(CCCCCC(C)C)=C(/CCCCCC(C)C)C(=O)OCCCCCCCC.[SnH2]
InChIInChI=1S/C36H68O4.Sn.2H/c1-7-9-11-13-15-23-29-39-35(37)33(27-21-17-19-25-31(3)4)34(28-22-18-20-26-32(5)6)36(38)40-30-24-16-14-12-10-8-2;;;/h31-32H,7-30H2,1-6H3;;;/b34-33-;;;
InChIKeyRJGSJMBNCMYUSL-XBKIJCHSSA-N
XLogP10.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
12-methyltridecyl heptadecanoate
CID 56935909
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl decanoate
CID 139914420

Frequently Asked Questions

What is the IUPAC name of dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane?
The IUPAC name of dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane (CID 174461876) is dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane.
What is the SMILES notation for dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane?
The canonical SMILES for dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane is CCCCCCCCOC(=O)/C(CCCCCC(C)C)=C(/CCCCCC(C)C)C(=O)OCCCCCCCC.[SnH2].
What is the InChIKey of dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane?
The InChIKey is RJGSJMBNCMYUSL-XBKIJCHSSA-N. The full InChI is InChI=1S/C36H68O4.Sn.2H/c1-7-9-11-13-15-23-29-39-35(37)33(27-21-17-19-25-31(3)4)34(28-22-18-20-26-32(5)6)36(38)40-30-24-16-14-12-10-8-2;;;/h31-32H,7-30H2,1-6H3;;;/b34-33-;;;.
What are the key properties of dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane?
dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane has a molecular weight of 685.66 g/mol, XLogP of 10.39, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane is sourced from PubChem (CID 174461876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).