bis(11-methyldodecyl) (E)-but-2-enedioate

C30H56O4 — CID 6366102

IUPACbis(11-methyldodecyl) (E)-but-2-enedioate
SMILESCC(C)CCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C30H56O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h23-24,27-28H,5-22,25-26H2,1-4H3/b24-23+
InChIKeyJEHBOJVFHNCQJZ-WCWDXBQESA-N
MW480.77 g/mol
LogP8.96
Rot. Bonds24

About bis(11-methyldodecyl) (E)-but-2-enedioate

bis(11-methyldodecyl) (E)-but-2-enedioate (PubChem CID 6366102) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is bis(11-methyldodecyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(11-methyldodecyl) (E)-but-2-enedioate
PubChem CID6366102
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Namebis(11-methyldodecyl) (E)-but-2-enedioate
SMILESCC(C)CCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C30H56O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h23-24,27-28H,5-22,25-26H2,1-4H3/b24-23+
InChIKeyJEHBOJVFHNCQJZ-WCWDXBQESA-N
XLogP8.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.96
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

(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
CID 88760304
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
CID 170854428
CID 170854428
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
6-methylheptyl acetate
CID 175958030

Frequently Asked Questions

What is the IUPAC name of bis(11-methyldodecyl) (E)-but-2-enedioate?
The IUPAC name of bis(11-methyldodecyl) (E)-but-2-enedioate (CID 6366102) is bis(11-methyldodecyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(11-methyldodecyl) (E)-but-2-enedioate?
The canonical SMILES for bis(11-methyldodecyl) (E)-but-2-enedioate is CC(C)CCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of bis(11-methyldodecyl) (E)-but-2-enedioate?
The InChIKey is JEHBOJVFHNCQJZ-WCWDXBQESA-N. The full InChI is InChI=1S/C30H56O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h23-24,27-28H,5-22,25-26H2,1-4H3/b24-23+.
What are the key properties of bis(11-methyldodecyl) (E)-but-2-enedioate?
bis(11-methyldodecyl) (E)-but-2-enedioate has a molecular weight of 480.77 g/mol, XLogP of 8.96, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-methyldodecyl) (E)-but-2-enedioate is sourced from PubChem (CID 6366102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).