ditridecyl (Z)-but-2-enedioate

C30H56O4 — CID 6437427

IUPACditridecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3/b26-25-
InChIKeyDFKBFBPHOGVNGQ-QPLCGJKRSA-N
MW480.77 g/mol
LogP9.25
Rot. Bonds26

About ditridecyl (Z)-but-2-enedioate

ditridecyl (Z)-but-2-enedioate (PubChem CID 6437427) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is ditridecyl (Z)-but-2-enedioate.

Molecular Properties

Compound Nameditridecyl (Z)-but-2-enedioate
PubChem CID6437427
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Nameditridecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3/b26-25-
InChIKeyDFKBFBPHOGVNGQ-QPLCGJKRSA-N
XLogP9.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.25
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 ditridecyl (Z)-but-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

Frequently Asked Questions

What is the IUPAC name of ditridecyl (Z)-but-2-enedioate?
The IUPAC name of ditridecyl (Z)-but-2-enedioate (CID 6437427) is ditridecyl (Z)-but-2-enedioate.
What is the SMILES notation for ditridecyl (Z)-but-2-enedioate?
The canonical SMILES for ditridecyl (Z)-but-2-enedioate is CCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl (Z)-but-2-enedioate?
The InChIKey is DFKBFBPHOGVNGQ-QPLCGJKRSA-N. The full InChI is InChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3/b26-25-.
What are the key properties of ditridecyl (Z)-but-2-enedioate?
ditridecyl (Z)-but-2-enedioate has a molecular weight of 480.77 g/mol, XLogP of 9.25, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl (Z)-but-2-enedioate is sourced from PubChem (CID 6437427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).