dioctyl (Z)-2,3-dipropylbut-2-enedioate

C26H48O4 — CID 88548992

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

About dioctyl (Z)-2,3-dipropylbut-2-enedioate

dioctyl (Z)-2,3-dipropylbut-2-enedioate (PubChem CID 88548992) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is dioctyl (Z)-2,3-dipropylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl (Z)-2,3-dipropylbut-2-enedioate
PubChem CID88548992
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namedioctyl (Z)-2,3-dipropylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCC)=C(/CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C26H48O4/c1-5-9-11-13-15-17-21-29-25(27)23(19-7-3)24(20-8-4)26(28)30-22-18-16-14-12-10-6-2/h5-22H2,1-4H3/b24-23-
InChIKeyXAWZTPIKNFLQAR-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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Frequently Asked Questions

What is the IUPAC name of dioctyl (Z)-2,3-dipropylbut-2-enedioate?
The IUPAC name of dioctyl (Z)-2,3-dipropylbut-2-enedioate (CID 88548992) is dioctyl (Z)-2,3-dipropylbut-2-enedioate.
What is the SMILES notation for dioctyl (Z)-2,3-dipropylbut-2-enedioate?
The canonical SMILES for dioctyl (Z)-2,3-dipropylbut-2-enedioate is CCCCCCCCOC(=O)/C(CCC)=C(/CCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (Z)-2,3-dipropylbut-2-enedioate?
The InChIKey is XAWZTPIKNFLQAR-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-9-11-13-15-17-21-29-25(27)23(19-7-3)24(20-8-4)26(28)30-22-18-16-14-12-10-6-2/h5-22H2,1-4H3/b24-23-.
What are the key properties of dioctyl (Z)-2,3-dipropylbut-2-enedioate?
dioctyl (Z)-2,3-dipropylbut-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 dioctyl (Z)-2,3-dipropylbut-2-enedioate is sourced from PubChem (CID 88548992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).