dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid

C22H34O8 — CID 174921370

IUPACdicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
SMILESO=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C16H24O4.C6H10O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;7-5(8)3-1-2-4-6(9)10/h11-14H,1-10H2;1-4H2,(H,7,8)(H,9,10)/b12-11-;
InChIKeyJIXBFJNBDUFDNR-AFEZEDKISA-N
MW426.51 g/mol
LogP4.01
Rot. Bonds9

About dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid

dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid (PubChem CID 174921370) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid.

Molecular Properties

Compound Namedicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
PubChem CID174921370
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Namedicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
SMILESO=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C16H24O4.C6H10O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;7-5(8)3-1-2-4-6(9)10/h11-14H,1-10H2;1-4H2,(H,7,8)(H,9,10)/b12-11-;
InChIKeyJIXBFJNBDUFDNR-AFEZEDKISA-N
XLogP4.01
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid
CID 87769807
3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022
dicyclohexyl (Z)-but-2-enedioate;methyl prop-2-enoate
CID 174735157
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid?
The IUPAC name of dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid (CID 174921370) is dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid.
What is the SMILES notation for dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid?
The canonical SMILES for dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid is O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.O=C(O)CCCCC(=O)O.
What is the InChIKey of dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid?
The InChIKey is JIXBFJNBDUFDNR-AFEZEDKISA-N. The full InChI is InChI=1S/C16H24O4.C6H10O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;7-5(8)3-1-2-4-6(9)10/h11-14H,1-10H2;1-4H2,(H,7,8)(H,9,10)/b12-11-;.
What are the key properties of dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid?
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid has a molecular weight of 426.51 g/mol, XLogP of 4.01, 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;hexanedioic acid is sourced from PubChem (CID 174921370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).