dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate

C26H48O4 — CID 88548926

IUPACdibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
SMILESCCCCCCCC/C(C(=O)OCCCC)=C(\CCCCCC)C(=O)OCCCC
InChIInChI=1S/C26H48O4/c1-5-9-13-15-16-18-20-24(26(28)30-22-12-8-4)23(19-17-14-10-6-2)25(27)29-21-11-7-3/h5-22H2,1-4H3/b24-23-
InChIKeyRDLUAHWOPUVJSY-VHXPQNKSSA-N
MW424.67 g/mol
LogP7.69
Rot. Bonds20

About dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate

dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate (PubChem CID 88548926) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
PubChem CID88548926
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namedibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
SMILESCCCCCCCC/C(C(=O)OCCCC)=C(\CCCCCC)C(=O)OCCCC
InChIInChI=1S/C26H48O4/c1-5-9-13-15-16-18-20-24(26(28)30-22-12-8-4)23(19-17-14-10-6-2)25(27)29-21-11-7-3/h5-22H2,1-4H3/b24-23-
InChIKeyRDLUAHWOPUVJSY-VHXPQNKSSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.69
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

dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
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
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate (CID 88548926) is dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate is CCCCCCCC/C(C(=O)OCCCC)=C(\CCCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate?
The InChIKey is RDLUAHWOPUVJSY-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-9-13-15-16-18-20-24(26(28)30-22-12-8-4)23(19-17-14-10-6-2)25(27)29-21-11-7-3/h5-22H2,1-4H3/b24-23-.
What are the key properties of dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate?
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate has a molecular weight of 424.67 g/mol, XLogP of 7.69, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate is sourced from PubChem (CID 88548926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).