(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate

C15H20O4 — CID 15339454

IUPAC(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(=O)ccc1O
InChIInChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(18)19-14-11-9-12(16)8-10-13(14)17/h8-11,17H,2-7H2,1H3
InChIKeyBWPDDNDIXOYDGB-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.02
Rot. Bonds7

About (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate

(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate (PubChem CID 15339454) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
PubChem CID15339454
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(=O)ccc1O
InChIInChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(18)19-14-11-9-12(16)8-10-13(14)17/h8-11,17H,2-7H2,1H3
InChIKeyBWPDDNDIXOYDGB-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
(2,4-diaminophenyl) decanoate
CID 142660533
(2,4-diaminophenyl) hexadecanoate
CID 67045818
(2,4-diaminophenyl) octanoate
CID 142660534
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate?
The IUPAC name of (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate (CID 15339454) is (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate.
What is the SMILES notation for (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate?
The canonical SMILES for (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate is CCCCCCCC(=O)Oc1ccc(=O)ccc1O.
What is the InChIKey of (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate?
The InChIKey is BWPDDNDIXOYDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(18)19-14-11-9-12(16)8-10-13(14)17/h8-11,17H,2-7H2,1H3.
What are the key properties of (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate?
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate has a molecular weight of 264.32 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate is sourced from PubChem (CID 15339454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).