3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid

C16H24O6 — CID 162734039

IUPAC3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)/C=C/C(=O)OC1CCCCCCC1
InChIInChI=1S/C16H24O6/c1-12(11-14(17)18)21-15(19)9-10-16(20)22-13-7-5-3-2-4-6-8-13/h9-10,12-13H,2-8,11H2,1H3,(H,17,18)/b10-9+
InChIKeyLSGHLNJRRVXLSV-MDZDMXLPSA-N
MW312.36 g/mol
LogP2.61
Rot. Bonds6

About 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid

3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid (PubChem CID 162734039) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid.

Molecular Properties

Compound Name3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
PubChem CID162734039
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)/C=C/C(=O)OC1CCCCCCC1
InChIInChI=1S/C16H24O6/c1-12(11-14(17)18)21-15(19)9-10-16(20)22-13-7-5-3-2-4-6-8-13/h9-10,12-13H,2-8,11H2,1H3,(H,17,18)/b10-9+
InChIKeyLSGHLNJRRVXLSV-MDZDMXLPSA-N
XLogP2.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid?
The IUPAC name of 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid (CID 162734039) is 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid.
What is the SMILES notation for 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid?
The canonical SMILES for 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid is CC(CC(=O)O)OC(=O)/C=C/C(=O)OC1CCCCCCC1.
What is the InChIKey of 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid?
The InChIKey is LSGHLNJRRVXLSV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H24O6/c1-12(11-14(17)18)21-15(19)9-10-16(20)22-13-7-5-3-2-4-6-8-13/h9-10,12-13H,2-8,11H2,1H3,(H,17,18)/b10-9+.
What are the key properties of 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid?
3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid has a molecular weight of 312.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid is sourced from PubChem (CID 162734039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).