[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate

C48H80O11 — CID 163780849

IUPAC[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate
SMILESCCCCCCCC(=O)OCCC(COC(=O)CCCCCCC)COc1cc(C=O)cc(OCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)c1
InChIInChI=1S/C48H80O11/c1-5-9-13-17-21-25-45(50)54-30-29-40(36-57-46(51)26-22-18-14-10-6-2)35-55-43-31-41(34-49)32-44(33-43)56-37-42(38-58-47(52)27-23-19-15-11-7-3)39-59-48(53)28-24-20-16-12-8-4/h31-34,40,42H,5-30,35-39H2,1-4H3
InChIKeyMOLPRUGWUZBNTP-UHFFFAOYSA-N
MW833.16 g/mol
LogP11.49
Rot. Bonds40

About [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate

[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate (PubChem CID 163780849) has the molecular formula C48H80O11 and a molecular weight of 833.16 g/mol. Its IUPAC name is [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate.

Molecular Properties

Compound Name[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate
PubChem CID163780849
Molecular FormulaC48H80O11
Molecular Weight833.16 g/mol
Exact Mass832.57
IUPAC Name[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate
SMILESCCCCCCCC(=O)OCCC(COC(=O)CCCCCCC)COc1cc(C=O)cc(OCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)c1
InChIInChI=1S/C48H80O11/c1-5-9-13-17-21-25-45(50)54-30-29-40(36-57-46(51)26-22-18-14-10-6-2)35-55-43-31-41(34-49)32-44(33-43)56-37-42(38-58-47(52)27-23-19-15-11-7-3)39-59-48(53)28-24-20-16-12-8-4/h31-34,40,42H,5-30,35-39H2,1-4H3
InChIKeyMOLPRUGWUZBNTP-UHFFFAOYSA-N
XLogP11.49
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.16
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid
CID 166142941
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
CID 168884640
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate?
The IUPAC name of [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate (CID 163780849) is [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate.
What is the SMILES notation for [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate?
The canonical SMILES for [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate is CCCCCCCC(=O)OCCC(COC(=O)CCCCCCC)COc1cc(C=O)cc(OCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)c1.
What is the InChIKey of [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate?
The InChIKey is MOLPRUGWUZBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80O11/c1-5-9-13-17-21-25-45(50)54-30-29-40(36-57-46(51)26-22-18-14-10-6-2)35-55-43-31-41(34-49)32-44(33-43)56-37-42(38-58-47(52)27-23-19-15-11-7-3)39-59-48(53)28-24-20-16-12-8-4/h31-34,40,42H,5-30,35-39H2,1-4H3.
What are the key properties of [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate?
[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate has a molecular weight of 833.16 g/mol, XLogP of 11.49, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate is sourced from PubChem (CID 163780849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).