dioctyl (Z)-2-methyl-3-propylbut-2-enedioate

C24H44O4 — CID 88549068

IUPACdioctyl (Z)-2-methyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(C)=C(/CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C24H44O4/c1-5-8-10-12-14-16-19-27-23(25)21(4)22(18-7-3)24(26)28-20-17-15-13-11-9-6-2/h5-20H2,1-4H3/b22-21-
InChIKeyHXBBENCOFNQCCB-DQRAZIAOSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds18

About dioctyl (Z)-2-methyl-3-propylbut-2-enedioate

dioctyl (Z)-2-methyl-3-propylbut-2-enedioate (PubChem CID 88549068) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is dioctyl (Z)-2-methyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl (Z)-2-methyl-3-propylbut-2-enedioate
PubChem CID88549068
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namedioctyl (Z)-2-methyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(C)=C(/CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C24H44O4/c1-5-8-10-12-14-16-19-27-23(25)21(4)22(18-7-3)24(26)28-20-17-15-13-11-9-6-2/h5-20H2,1-4H3/b22-21-
InChIKeyHXBBENCOFNQCCB-DQRAZIAOSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of dioctyl (Z)-2-methyl-3-propylbut-2-enedioate?
The IUPAC name of dioctyl (Z)-2-methyl-3-propylbut-2-enedioate (CID 88549068) is dioctyl (Z)-2-methyl-3-propylbut-2-enedioate.
What is the SMILES notation for dioctyl (Z)-2-methyl-3-propylbut-2-enedioate?
The canonical SMILES for dioctyl (Z)-2-methyl-3-propylbut-2-enedioate is CCCCCCCCOC(=O)/C(C)=C(/CCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (Z)-2-methyl-3-propylbut-2-enedioate?
The InChIKey is HXBBENCOFNQCCB-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-8-10-12-14-16-19-27-23(25)21(4)22(18-7-3)24(26)28-20-17-15-13-11-9-6-2/h5-20H2,1-4H3/b22-21-.
What are the key properties of dioctyl (Z)-2-methyl-3-propylbut-2-enedioate?
dioctyl (Z)-2-methyl-3-propylbut-2-enedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2-methyl-3-propylbut-2-enedioate is sourced from PubChem (CID 88549068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).