6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate

C45H86O9 — CID 175983049

IUPAC6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate
SMILESCCCCCCCCOC(CCC(=O)OCC(CO)COC(=O)CCCCC(=O)OCCC(CCCCCC)CCCCCC)OCCCCCCCC
InChIInChI=1S/C45H86O9/c1-5-9-13-17-19-25-34-51-45(52-35-26-20-18-14-10-6-2)32-31-44(49)54-39-41(37-46)38-53-43(48)30-24-23-29-42(47)50-36-33-40(27-21-15-11-7-3)28-22-16-12-8-4/h40-41,45-46H,5-39H2,1-4H3
InChIKeyVXEFVEJASZLWRF-UHFFFAOYSA-N
MW771.17 g/mol
LogP11.59
Rot. Bonds42

About 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate

6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate (PubChem CID 175983049) has the molecular formula C45H86O9 and a molecular weight of 771.17 g/mol. Its IUPAC name is 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate.

Molecular Properties

Compound Name6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate
PubChem CID175983049
Molecular FormulaC45H86O9
Molecular Weight771.17 g/mol
Exact Mass770.63
IUPAC Name6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate
SMILESCCCCCCCCOC(CCC(=O)OCC(CO)COC(=O)CCCCC(=O)OCCC(CCCCCC)CCCCCC)OCCCCCCCC
InChIInChI=1S/C45H86O9/c1-5-9-13-17-19-25-34-51-45(52-35-26-20-18-14-10-6-2)32-31-44(49)54-39-41(37-46)38-53-43(48)30-24-23-29-42(47)50-36-33-40(27-21-15-11-7-3)28-22-16-12-8-4/h40-41,45-46H,5-39H2,1-4H3
InChIKeyVXEFVEJASZLWRF-UHFFFAOYSA-N
XLogP11.59
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.17
LogP ≤ 511.59
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 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate with MolForge

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Related Compounds

12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
octyl 6,6-dioctoxyhexanoate
CID 118168748
8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
CID 164591037
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate?
The IUPAC name of 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate (CID 175983049) is 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate.
What is the SMILES notation for 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate?
The canonical SMILES for 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate is CCCCCCCCOC(CCC(=O)OCC(CO)COC(=O)CCCCC(=O)OCCC(CCCCCC)CCCCCC)OCCCCCCCC.
What is the InChIKey of 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate?
The InChIKey is VXEFVEJASZLWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86O9/c1-5-9-13-17-19-25-34-51-45(52-35-26-20-18-14-10-6-2)32-31-44(49)54-39-41(37-46)38-53-43(48)30-24-23-29-42(47)50-36-33-40(27-21-15-11-7-3)28-22-16-12-8-4/h40-41,45-46H,5-39H2,1-4H3.
What are the key properties of 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate?
6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate has a molecular weight of 771.17 g/mol, XLogP of 11.59, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate is sourced from PubChem (CID 175983049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).