[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate

C33H56O4 — CID 124560217

IUPAC[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
SMILESCCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C33H56O4/c1-3-5-20-27-31(4-2)37-32(34)28-23-17-15-13-11-9-7-6-8-10-12-14-16-18-24-29-36-33(35)30-25-21-19-22-26-30/h19,21-22,25-26,31H,3-18,20,23-24,27-29H2,1-2H3/t31-/m0/s1
InChIKeyMBNGDAFPDZHEDR-HKBQPEDESA-N
MW516.81 g/mol
LogP9.99
Rot. Bonds25

About [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate

[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate (PubChem CID 124560217) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate.

Molecular Properties

Compound Name[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
PubChem CID124560217
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
SMILESCCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C33H56O4/c1-3-5-20-27-31(4-2)37-32(34)28-23-17-15-13-11-9-7-6-8-10-12-14-16-18-24-29-36-33(35)30-25-21-19-22-26-30/h19,21-22,25-26,31H,3-18,20,23-24,27-29H2,1-2H3/t31-/m0/s1
InChIKeyMBNGDAFPDZHEDR-HKBQPEDESA-N
XLogP9.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
octan-3-yl benzoate
CID 12820016
hexyl benzoate
CID 23235
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171

Frequently Asked Questions

What is the IUPAC name of [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate?
The IUPAC name of [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate (CID 124560217) is [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate.
What is the SMILES notation for [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate?
The canonical SMILES for [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate is CCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCCCCOC(=O)c1ccccc1.
What is the InChIKey of [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate?
The InChIKey is MBNGDAFPDZHEDR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H56O4/c1-3-5-20-27-31(4-2)37-32(34)28-23-17-15-13-11-9-7-6-8-10-12-14-16-18-24-29-36-33(35)30-25-21-19-22-26-30/h19,21-22,25-26,31H,3-18,20,23-24,27-29H2,1-2H3/t31-/m0/s1.
What are the key properties of [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate?
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate has a molecular weight of 516.81 g/mol, XLogP of 9.99, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate is sourced from PubChem (CID 124560217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).