[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate

C20H30O6 — CID 141408328

IUPAC[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
SMILESCC(O)CCCCC(=O)Oc1cccc(OC(=O)CCCCC(C)O)c1
InChIInChI=1S/C20H30O6/c1-15(21)8-3-5-12-19(23)25-17-10-7-11-18(14-17)26-20(24)13-6-4-9-16(2)22/h7,10-11,14-16,21-22H,3-6,8-9,12-13H2,1-2H3
InChIKeyUDRZZNUFVZTBJO-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.38
Rot. Bonds12

About [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate

[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate (PubChem CID 141408328) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate.

Molecular Properties

Compound Name[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
PubChem CID141408328
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
SMILESCC(O)CCCCC(=O)Oc1cccc(OC(=O)CCCCC(C)O)c1
InChIInChI=1S/C20H30O6/c1-15(21)8-3-5-12-19(23)25-17-10-7-11-18(14-17)26-20(24)13-6-4-9-16(2)22/h7,10-11,14-16,21-22H,3-6,8-9,12-13H2,1-2H3
InChIKeyUDRZZNUFVZTBJO-UHFFFAOYSA-N
XLogP3.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate 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

(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3-methylphenyl) pentanedioate
CID 70246036
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
bis(3-fluorophenyl) hexanedioate
CID 91704929
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(3-methylphenyl) 4-methylpentanoate
CID 78776851
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 14-hydroxypentadecanoate
CID 13111893
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
phenyl 11-amino-10-methylundecanoate;hydrochloride
CID 174630388

Frequently Asked Questions

What is the IUPAC name of [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate?
The IUPAC name of [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate (CID 141408328) is [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate.
What is the SMILES notation for [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate?
The canonical SMILES for [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate is CC(O)CCCCC(=O)Oc1cccc(OC(=O)CCCCC(C)O)c1.
What is the InChIKey of [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate?
The InChIKey is UDRZZNUFVZTBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-15(21)8-3-5-12-19(23)25-17-10-7-11-18(14-17)26-20(24)13-6-4-9-16(2)22/h7,10-11,14-16,21-22H,3-6,8-9,12-13H2,1-2H3.
What are the key properties of [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate?
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate has a molecular weight of 366.45 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate is sourced from PubChem (CID 141408328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).