1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate

C13H20O5 — CID 70185475

IUPAC1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
SMILESCCC(O)OC(=O)/C=C\C(=O)OC1CCCCC1
InChIInChI=1S/C13H20O5/c1-2-11(14)18-13(16)9-8-12(15)17-10-6-4-3-5-7-10/h8-11,14H,2-7H2,1H3/b9-8-
InChIKeySEJCXBOIAOPHKZ-HJWRWDBZSA-N
MW256.30 g/mol
LogP1.69
Rot. Bonds5

About 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate

1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate (PubChem CID 70185475) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
PubChem CID70185475
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
SMILESCCC(O)OC(=O)/C=C\C(=O)OC1CCCCC1
InChIInChI=1S/C13H20O5/c1-2-11(14)18-13(16)9-8-12(15)17-10-6-4-3-5-7-10/h8-11,14H,2-7H2,1H3/b9-8-
InChIKeySEJCXBOIAOPHKZ-HJWRWDBZSA-N
XLogP1.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
CID 150067611
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
CID 170843168
CID 170843168
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate (CID 70185475) is 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate is CCC(O)OC(=O)/C=C\C(=O)OC1CCCCC1.
What is the InChIKey of 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate?
The InChIKey is SEJCXBOIAOPHKZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-11(14)18-13(16)9-8-12(15)17-10-6-4-3-5-7-10/h8-11,14H,2-7H2,1H3/b9-8-.
What are the key properties of 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate?
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate has a molecular weight of 256.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate is sourced from PubChem (CID 70185475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).