dipropyl (Z)-2-decyl-3-octylbut-2-enedioate

C28H52O4 — CID 88549796

IUPACdipropyl (Z)-2-decyl-3-octylbut-2-enedioate
SMILESCCCCCCCCCC/C(C(=O)OCCC)=C(\CCCCCCCC)C(=O)OCCC
InChIInChI=1S/C28H52O4/c1-5-9-11-13-15-16-18-20-22-26(28(30)32-24-8-4)25(27(29)31-23-7-3)21-19-17-14-12-10-6-2/h5-24H2,1-4H3/b26-25-
InChIKeyVYDVIRSOZWWQFX-QPLCGJKRSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds22

About dipropyl (Z)-2-decyl-3-octylbut-2-enedioate

dipropyl (Z)-2-decyl-3-octylbut-2-enedioate (PubChem CID 88549796) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is dipropyl (Z)-2-decyl-3-octylbut-2-enedioate.

Molecular Properties

Compound Namedipropyl (Z)-2-decyl-3-octylbut-2-enedioate
PubChem CID88549796
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namedipropyl (Z)-2-decyl-3-octylbut-2-enedioate
SMILESCCCCCCCCCC/C(C(=O)OCCC)=C(\CCCCCCCC)C(=O)OCCC
InChIInChI=1S/C28H52O4/c1-5-9-11-13-15-16-18-20-22-26(28(30)32-24-8-4)25(27(29)31-23-7-3)21-19-17-14-12-10-6-2/h5-24H2,1-4H3/b26-25-
InChIKeyVYDVIRSOZWWQFX-QPLCGJKRSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
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'}

Analyze dipropyl (Z)-2-decyl-3-octylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
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
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
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280

Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-2-decyl-3-octylbut-2-enedioate?
The IUPAC name of dipropyl (Z)-2-decyl-3-octylbut-2-enedioate (CID 88549796) is dipropyl (Z)-2-decyl-3-octylbut-2-enedioate.
What is the SMILES notation for dipropyl (Z)-2-decyl-3-octylbut-2-enedioate?
The canonical SMILES for dipropyl (Z)-2-decyl-3-octylbut-2-enedioate is CCCCCCCCCC/C(C(=O)OCCC)=C(\CCCCCCCC)C(=O)OCCC.
What is the InChIKey of dipropyl (Z)-2-decyl-3-octylbut-2-enedioate?
The InChIKey is VYDVIRSOZWWQFX-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H52O4/c1-5-9-11-13-15-16-18-20-22-26(28(30)32-24-8-4)25(27(29)31-23-7-3)21-19-17-14-12-10-6-2/h5-24H2,1-4H3/b26-25-.
What are the key properties of dipropyl (Z)-2-decyl-3-octylbut-2-enedioate?
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-2-decyl-3-octylbut-2-enedioate is sourced from PubChem (CID 88549796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).