dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate

C22H40O4 — CID 88549249

IUPACdibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCCCC)=C(\CCCC)C(=O)OCCCC
InChIInChI=1S/C22H40O4/c1-5-9-13-14-16-20(22(24)26-18-12-8-4)19(15-10-6-2)21(23)25-17-11-7-3/h5-18H2,1-4H3/b20-19-
InChIKeyMKLJNIVSGNAAMJ-VXPUYCOJSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds16

About dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate

dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate (PubChem CID 88549249) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
PubChem CID88549249
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namedibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCCCC)=C(\CCCC)C(=O)OCCCC
InChIInChI=1S/C22H40O4/c1-5-9-13-14-16-20(22(24)26-18-12-8-4)19(15-10-6-2)21(23)25-17-11-7-3/h5-18H2,1-4H3/b20-19-
InChIKeyMKLJNIVSGNAAMJ-VXPUYCOJSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
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
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 dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate (CID 88549249) is dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate is CCCCCC/C(C(=O)OCCCC)=C(\CCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate?
The InChIKey is MKLJNIVSGNAAMJ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-9-13-14-16-20(22(24)26-18-12-8-4)19(15-10-6-2)21(23)25-17-11-7-3/h5-18H2,1-4H3/b20-19-.
What are the key properties of dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate?
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate is sourced from PubChem (CID 88549249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).