decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C18H26O4 — CID 86069336

IUPACdecyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(O)c(=O)cc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-14-22-18(21)15-10-12-16(19)17(20)13-11-15/h10-13H,2-9,14H2,1H3,(H,19,20)
InChIKeyGWUPFGGAVMZJAD-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.05
Rot. Bonds10

About decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate

decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 86069336) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Namedecyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID86069336
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedecyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(O)c(=O)cc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-14-22-18(21)15-10-12-16(19)17(20)13-11-15/h10-13H,2-9,14H2,1H3,(H,19,20)
InChIKeyGWUPFGGAVMZJAD-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
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CID 161210354
decyl 3,4-dihydroxybenzoate
CID 10063047
butane;docosyl 4-hydroxybenzoate
CID 175271638
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
hexadecyl 4-iodobenzoate
CID 68623259
octadecyl 4-bromobenzoate
CID 543643
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655

Frequently Asked Questions

What is the IUPAC name of decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 86069336) is decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate is CCCCCCCCCCOC(=O)c1ccc(O)c(=O)cc1.
What is the InChIKey of decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is GWUPFGGAVMZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-14-22-18(21)15-10-12-16(19)17(20)13-11-15/h10-13H,2-9,14H2,1H3,(H,19,20).
What are the key properties of decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 86069336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).