ditetradecyl (E)-but-2-enedioate

C32H60O4 — CID 6437727

IUPACditetradecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+
InChIKeyDYVHFPDDBMMBAX-BYYHNAKLSA-N
MW508.83 g/mol
LogP10.03
Rot. Bonds28

About ditetradecyl (E)-but-2-enedioate

ditetradecyl (E)-but-2-enedioate (PubChem CID 6437727) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is ditetradecyl (E)-but-2-enedioate.

Molecular Properties

Compound Nameditetradecyl (E)-but-2-enedioate
PubChem CID6437727
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Nameditetradecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+
InChIKeyDYVHFPDDBMMBAX-BYYHNAKLSA-N
XLogP10.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.03
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 ditetradecyl (E)-but-2-enedioate?
The IUPAC name of ditetradecyl (E)-but-2-enedioate (CID 6437727) is ditetradecyl (E)-but-2-enedioate.
What is the SMILES notation for ditetradecyl (E)-but-2-enedioate?
The canonical SMILES for ditetradecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl (E)-but-2-enedioate?
The InChIKey is DYVHFPDDBMMBAX-BYYHNAKLSA-N. The full InChI is InChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+.
What are the key properties of ditetradecyl (E)-but-2-enedioate?
ditetradecyl (E)-but-2-enedioate has a molecular weight of 508.83 g/mol, XLogP of 10.03, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl (E)-but-2-enedioate is sourced from PubChem (CID 6437727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).