decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate

C34H62O6 — CID 170556668

IUPACdecanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate
SMILESCCCCCCCCCC(=O)OC(=O)C(CCCCCC)(OC(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C34H62O6/c1-5-9-13-17-18-21-23-27-31(36)39-33(38)34(29-25-16-12-8-4,30(35)26-22-19-14-10-6-2)40-32(37)28-24-20-15-11-7-3/h5-29H2,1-4H3
InChIKeyHVRNDGQXOPTCBA-UHFFFAOYSA-N
MW566.86 g/mol
LogP9.74
Rot. Bonds28

About decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate

decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate (PubChem CID 170556668) has the molecular formula C34H62O6 and a molecular weight of 566.86 g/mol. Its IUPAC name is decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate.

Molecular Properties

Compound Namedecanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate
PubChem CID170556668
Molecular FormulaC34H62O6
Molecular Weight566.86 g/mol
Exact Mass566.45
IUPAC Namedecanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate
SMILESCCCCCCCCCC(=O)OC(=O)C(CCCCCC)(OC(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C34H62O6/c1-5-9-13-17-18-21-23-27-31(36)39-33(38)34(29-25-16-12-8-4,30(35)26-22-19-14-10-6-2)40-32(37)28-24-20-15-11-7-3/h5-29H2,1-4H3
InChIKeyHVRNDGQXOPTCBA-UHFFFAOYSA-N
XLogP9.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate 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

9-methylnonadecan-9-yl octadecanoate
CID 87086259
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
3-ethyloctan-3-yl hexadecanoate
CID 141194185

Frequently Asked Questions

What is the IUPAC name of decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate?
The IUPAC name of decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate (CID 170556668) is decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate.
What is the SMILES notation for decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate?
The canonical SMILES for decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate is CCCCCCCCCC(=O)OC(=O)C(CCCCCC)(OC(=O)CCCCCCC)C(=O)CCCCCCC.
What is the InChIKey of decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate?
The InChIKey is HVRNDGQXOPTCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O6/c1-5-9-13-17-18-21-23-27-31(36)39-33(38)34(29-25-16-12-8-4,30(35)26-22-19-14-10-6-2)40-32(37)28-24-20-15-11-7-3/h5-29H2,1-4H3.
What are the key properties of decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate?
decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate has a molecular weight of 566.86 g/mol, XLogP of 9.74, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate is sourced from PubChem (CID 170556668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).