dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane

C36H72O4Sn — CID 173164336

IUPACdioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
SMILESCCCCCCCCOC(=O)/C(CCCCCCCC)=C(/CCCCCCCC)C(=O)OCCCCCCCC.[SnH4]
InChIInChI=1S/C36H68O4.Sn.4H/c1-5-9-13-17-21-25-29-33(35(37)39-31-27-23-19-15-11-7-3)34(30-26-22-18-14-10-6-2)36(38)40-32-28-24-20-16-12-8-4;;;;;/h5-32H2,1-4H3;;;;;/b34-33-;;;;;
InChIKeyHKOXHPJVQULMOV-BFCBOUAESA-N
MW687.68 g/mol
LogP10.14
Rot. Bonds30

About dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane

dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane (PubChem CID 173164336) has the molecular formula C36H72O4Sn and a molecular weight of 687.68 g/mol. Its IUPAC name is dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane.

Molecular Properties

Compound Namedioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
PubChem CID173164336
Molecular FormulaC36H72O4Sn
Molecular Weight687.68 g/mol
Exact Mass688.45
IUPAC Namedioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
SMILESCCCCCCCCOC(=O)/C(CCCCCCCC)=C(/CCCCCCCC)C(=O)OCCCCCCCC.[SnH4]
InChIInChI=1S/C36H68O4.Sn.4H/c1-5-9-13-17-21-25-29-33(35(37)39-31-27-23-19-15-11-7-3)34(30-26-22-18-14-10-6-2)36(38)40-32-28-24-20-16-12-8-4;;;;;/h5-32H2,1-4H3;;;;;/b34-33-;;;;;
InChIKeyHKOXHPJVQULMOV-BFCBOUAESA-N
XLogP10.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.68
LogP ≤ 510.14
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 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
heptyl 2,3-dibutyldec-2-enoate
CID 175495412

Frequently Asked Questions

What is the IUPAC name of dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane?
The IUPAC name of dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane (CID 173164336) is dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane.
What is the SMILES notation for dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane?
The canonical SMILES for dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane is CCCCCCCCOC(=O)/C(CCCCCCCC)=C(/CCCCCCCC)C(=O)OCCCCCCCC.[SnH4].
What is the InChIKey of dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane?
The InChIKey is HKOXHPJVQULMOV-BFCBOUAESA-N. The full InChI is InChI=1S/C36H68O4.Sn.4H/c1-5-9-13-17-21-25-29-33(35(37)39-31-27-23-19-15-11-7-3)34(30-26-22-18-14-10-6-2)36(38)40-32-28-24-20-16-12-8-4;;;;;/h5-32H2,1-4H3;;;;;/b34-33-;;;;;.
What are the key properties of dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane?
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane has a molecular weight of 687.68 g/mol, XLogP of 10.14, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane is sourced from PubChem (CID 173164336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).