bis(2-hexyldecyl) (E)-but-2-enedioate

C36H68O4 — CID 6366024

IUPACbis(2-hexyldecyl) (E)-but-2-enedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)/C=C/C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H68O4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-39-35(37)29-30-36(38)40-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3/b30-29+
InChIKeyWVWNMPSIIYQZIT-QVIHXGFCSA-N
MW564.94 g/mol
LogP11.30
Rot. Bonds30

About bis(2-hexyldecyl) (E)-but-2-enedioate

bis(2-hexyldecyl) (E)-but-2-enedioate (PubChem CID 6366024) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is bis(2-hexyldecyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) (E)-but-2-enedioate
PubChem CID6366024
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Namebis(2-hexyldecyl) (E)-but-2-enedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)/C=C/C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H68O4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-39-35(37)29-30-36(38)40-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3/b30-29+
InChIKeyWVWNMPSIIYQZIT-QVIHXGFCSA-N
XLogP11.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.30
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 bis(2-hexyldecyl) (E)-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

Related Compounds

bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-octyldodecyl hydrogen carbonate
CID 89413986
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-butyloctyl carbamate
CID 22099120
2-butyltridecyl acetate
CID 163783668
2-decyltetradecyl propanoate
CID 160958817
2-butyloctyl acetate
CID 87569476
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-hexyldecyl) (E)-but-2-enedioate (CID 6366024) is bis(2-hexyldecyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-hexyldecyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-hexyldecyl) (E)-but-2-enedioate is CCCCCCCCC(CCCCCC)COC(=O)/C=C/C(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-hexyldecyl) (E)-but-2-enedioate?
The InChIKey is WVWNMPSIIYQZIT-QVIHXGFCSA-N. The full InChI is InChI=1S/C36H68O4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-39-35(37)29-30-36(38)40-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3/b30-29+.
What are the key properties of bis(2-hexyldecyl) (E)-but-2-enedioate?
bis(2-hexyldecyl) (E)-but-2-enedioate has a molecular weight of 564.94 g/mol, XLogP of 11.30, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) (E)-but-2-enedioate is sourced from PubChem (CID 6366024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).