bis(11-methyldodecyl) 2-butylbut-2-enedioate

C34H64O4 — CID 141031060

IUPACbis(11-methyldodecyl) 2-butylbut-2-enedioate
SMILESCCCCC(=CC(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C34H64O4/c1-6-7-26-32(34(36)38-28-23-19-15-11-9-13-17-21-25-31(4)5)29-33(35)37-27-22-18-14-10-8-12-16-20-24-30(2)3/h29-31H,6-28H2,1-5H3
InChIKeyFATNSFXZKURYGZ-UHFFFAOYSA-N
MW536.88 g/mol
LogP10.52
Rot. Bonds27

About bis(11-methyldodecyl) 2-butylbut-2-enedioate

bis(11-methyldodecyl) 2-butylbut-2-enedioate (PubChem CID 141031060) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is bis(11-methyldodecyl) 2-butylbut-2-enedioate.

Molecular Properties

Compound Namebis(11-methyldodecyl) 2-butylbut-2-enedioate
PubChem CID141031060
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Namebis(11-methyldodecyl) 2-butylbut-2-enedioate
SMILESCCCCC(=CC(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C34H64O4/c1-6-7-26-32(34(36)38-28-23-19-15-11-9-13-17-21-25-31(4)5)29-33(35)37-27-22-18-14-10-8-12-16-20-24-30(2)3/h29-31H,6-28H2,1-5H3
InChIKeyFATNSFXZKURYGZ-UHFFFAOYSA-N
XLogP10.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 510.52
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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Related Compounds

1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
16-methylheptadecyl pentanoate
CID 54533139
bis(14-methylpentadecyl) oxalate
CID 88541014
dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane
CID 174461876
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474

Frequently Asked Questions

What is the IUPAC name of bis(11-methyldodecyl) 2-butylbut-2-enedioate?
The IUPAC name of bis(11-methyldodecyl) 2-butylbut-2-enedioate (CID 141031060) is bis(11-methyldodecyl) 2-butylbut-2-enedioate.
What is the SMILES notation for bis(11-methyldodecyl) 2-butylbut-2-enedioate?
The canonical SMILES for bis(11-methyldodecyl) 2-butylbut-2-enedioate is CCCCC(=CC(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of bis(11-methyldodecyl) 2-butylbut-2-enedioate?
The InChIKey is FATNSFXZKURYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O4/c1-6-7-26-32(34(36)38-28-23-19-15-11-9-13-17-21-25-31(4)5)29-33(35)37-27-22-18-14-10-8-12-16-20-24-30(2)3/h29-31H,6-28H2,1-5H3.
What are the key properties of bis(11-methyldodecyl) 2-butylbut-2-enedioate?
bis(11-methyldodecyl) 2-butylbut-2-enedioate has a molecular weight of 536.88 g/mol, XLogP of 10.52, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-methyldodecyl) 2-butylbut-2-enedioate is sourced from PubChem (CID 141031060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).