bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate

C26H48O4 — CID 59791284

IUPACbis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate
SMILESCC(CCOC(=O)/C=C/CCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H48O4/c1-21(19-25(3,4)5)15-17-29-23(27)13-11-9-10-12-14-24(28)30-18-16-22(2)20-26(6,7)8/h11,13,21-22H,9-10,12,14-20H2,1-8H3/b13-11+
InChIKeyASCMXKJUHGVHOK-ACCUITESSA-N
MW424.67 g/mol
LogP7.11
Rot. Bonds14

About bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate

bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate (PubChem CID 59791284) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate.

Molecular Properties

Compound Namebis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate
PubChem CID59791284
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namebis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate
SMILESCC(CCOC(=O)/C=C/CCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H48O4/c1-21(19-25(3,4)5)15-17-29-23(27)13-11-9-10-12-14-24(28)30-18-16-22(2)20-26(6,7)8/h11,13,21-22H,9-10,12,14-20H2,1-8H3/b13-11+
InChIKeyASCMXKJUHGVHOK-ACCUITESSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.11
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

Prostaglandins
CID 6145931
1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
methyl (Z)-7-[(1R)-5-[(E,3S)-3-acetyloxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 44825953
Fumaric acid, 2,4,4-trimethylpentyl dodec-2-en-1-yl ester
CID 91693356
(E) Ethyl-3-(2'-tertbutyl-3'-ethoxycarbonyl-2'-(1",1"-bistrimethylsilyl-2",2",2"-trimethyldisilanyl)cyclop-1'-yl)-prop-2-enoate
CID 139038320
Methyl 7-[2-(3-acetyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 285703
Ethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 14169009
Cyclohexene-1,4-dicarboxylic acid dibutyl ester
CID 67041183
15R-PGA2 methyl ester, 15-acetate
CID 42607302
Hexanoic acid, 3,5,5-trimethyl-, undec-2-en-1-yl ester
CID 91693530
Hexanoic acid, 3,5,5-trimethyl-, oct-3-en-2-yl ester
CID 91693534
Hexanoic acid, 3,5,5-trimethyl-, dodec-2-en-1-yl ester
CID 91693542

Frequently Asked Questions

What is the IUPAC name of bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate?
The IUPAC name of bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate (CID 59791284) is bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate.
What is the SMILES notation for bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate?
The canonical SMILES for bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate is CC(CCOC(=O)/C=C/CCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate?
The InChIKey is ASCMXKJUHGVHOK-ACCUITESSA-N. The full InChI is InChI=1S/C26H48O4/c1-21(19-25(3,4)5)15-17-29-23(27)13-11-9-10-12-14-24(28)30-18-16-22(2)20-26(6,7)8/h11,13,21-22H,9-10,12,14-20H2,1-8H3/b13-11+.
What are the key properties of bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate?
bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate has a molecular weight of 424.67 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate is sourced from PubChem (CID 59791284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).