12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate

C41H78O9 — CID 155246040

IUPAC12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
SMILESCCCCCCCCOC(CCC(=O)OCC(CO)COC(=O)CCCCCCCCCCC(=O)OCCCCC)OCCCCCCCC
InChIInChI=1S/C41H78O9/c1-4-7-10-12-20-25-32-47-41(48-33-26-21-13-11-8-5-2)30-29-40(45)50-36-37(34-42)35-49-39(44)28-23-19-17-15-14-16-18-22-27-38(43)46-31-24-9-6-3/h37,41-42H,4-36H2,1-3H3
InChIKeyPEYAGXAGGKLDOR-UHFFFAOYSA-N
MW715.07 g/mol
LogP10.18
Rot. Bonds39

About 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate

12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate (PubChem CID 155246040) has the molecular formula C41H78O9 and a molecular weight of 715.07 g/mol. Its IUPAC name is 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate.

Molecular Properties

Compound Name12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
PubChem CID155246040
Molecular FormulaC41H78O9
Molecular Weight715.07 g/mol
Exact Mass714.56
IUPAC Name12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
SMILESCCCCCCCCOC(CCC(=O)OCC(CO)COC(=O)CCCCCCCCCCC(=O)OCCCCC)OCCCCCCCC
InChIInChI=1S/C41H78O9/c1-4-7-10-12-20-25-32-47-41(48-33-26-21-13-11-8-5-2)30-29-40(45)50-36-37(34-42)35-49-39(44)28-23-19-17-15-14-16-18-22-27-38(43)46-31-24-9-6-3/h37,41-42H,4-36H2,1-3H3
InChIKeyPEYAGXAGGKLDOR-UHFFFAOYSA-N
XLogP10.18
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.07
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate 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

6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate
CID 175983049
octyl 6,6-dioctoxyhexanoate
CID 118168748
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
butyl 7,7-dibutoxyheptanoate
CID 545414
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate?
The IUPAC name of 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate (CID 155246040) is 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate.
What is the SMILES notation for 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate?
The canonical SMILES for 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate is CCCCCCCCOC(CCC(=O)OCC(CO)COC(=O)CCCCCCCCCCC(=O)OCCCCC)OCCCCCCCC.
What is the InChIKey of 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate?
The InChIKey is PEYAGXAGGKLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78O9/c1-4-7-10-12-20-25-32-47-41(48-33-26-21-13-11-8-5-2)30-29-40(45)50-36-37(34-42)35-49-39(44)28-23-19-17-15-14-16-18-22-27-38(43)46-31-24-9-6-3/h37,41-42H,4-36H2,1-3H3.
What are the key properties of 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate?
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate has a molecular weight of 715.07 g/mol, XLogP of 10.18, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate is sourced from PubChem (CID 155246040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).