dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid

C25H40O9 — CID 158872696

IUPACdicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid
SMILESCCCC(COCC)(C(=O)O)C(=O)O.O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H24O4.C9H16O5/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;1-3-5-9(7(10)11,8(12)13)6-14-4-2/h11-14H,1-10H2;3-6H2,1-2H3,(H,10,11)(H,12,13)/b12-11-;
InChIKeyJCATVTBNGSOMKW-AFEZEDKISA-N
MW484.59 g/mol
LogP4.27
Rot. Bonds11

About dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid

dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid (PubChem CID 158872696) has the molecular formula C25H40O9 and a molecular weight of 484.59 g/mol. Its IUPAC name is dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid.

Molecular Properties

Compound Namedicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid
PubChem CID158872696
Molecular FormulaC25H40O9
Molecular Weight484.59 g/mol
Exact Mass484.27
IUPAC Namedicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid
SMILESCCCC(COCC)(C(=O)O)C(=O)O.O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H24O4.C9H16O5/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;1-3-5-9(7(10)11,8(12)13)6-14-4-2/h11-14H,1-10H2;3-6H2,1-2H3,(H,10,11)(H,12,13)/b12-11-;
InChIKeyJCATVTBNGSOMKW-AFEZEDKISA-N
XLogP4.27
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
CID 170843168
CID 170843168
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
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
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
CID 139670324
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid?
The IUPAC name of dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid (CID 158872696) is dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid.
What is the SMILES notation for dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid?
The canonical SMILES for dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid is CCCC(COCC)(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-(ethoxymethyl)-2-propylpropanedioic acid?
The InChIKey is JCATVTBNGSOMKW-AFEZEDKISA-N. The full InChI is InChI=1S/C16H24O4.C9H16O5/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;1-3-5-9(7(10)11,8(12)13)6-14-4-2/h11-14H,1-10H2;3-6H2,1-2H3,(H,10,11)(H,12,13)/b12-11-;.
What are the key properties of dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid?
dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid has a molecular weight of 484.59 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl (Z)-but-2-enedioate;2-(ethoxymethyl)-2-propylpropanedioic acid is sourced from PubChem (CID 158872696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).