dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid

C24H38O8 — CID 158230195

IUPACdicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
SMILESCC(C)CCC(C(=O)O)C(=O)O.O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H24O4.C8H14O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;1-5(2)3-4-6(7(9)10)8(11)12/h11-14H,1-10H2;5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/b12-11-;
InChIKeyGEHBQUREPNGCDW-AFEZEDKISA-N
MW454.56 g/mol
LogP4.50
Rot. Bonds9

About dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid

dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid (PubChem CID 158230195) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid.

Molecular Properties

Compound Namedicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
PubChem CID158230195
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namedicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
SMILESCC(C)CCC(C(=O)O)C(=O)O.O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H24O4.C8H14O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;1-5(2)3-4-6(7(9)10)8(11)12/h11-14H,1-10H2;5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/b12-11-;
InChIKeyGEHBQUREPNGCDW-AFEZEDKISA-N
XLogP4.50
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
CID 150067611
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
dicyclohexyl (Z)-but-2-enedioate;methyl prop-2-enoate
CID 174735157
dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid
CID 158872696

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid?
The IUPAC name of dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid (CID 158230195) is dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid.
What is the SMILES notation for dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid?
The canonical SMILES for dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid is CC(C)CCC(C(=O)O)C(=O)O.O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid?
The InChIKey is GEHBQUREPNGCDW-AFEZEDKISA-N. The full InChI is InChI=1S/C16H24O4.C8H14O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;1-5(2)3-4-6(7(9)10)8(11)12/h11-14H,1-10H2;5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/b12-11-;.
What are the key properties of dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid?
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid has a molecular weight of 454.56 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid is sourced from PubChem (CID 158230195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).