benzyl 12-hexanoyloxyoctadecanoate

C31H52O4 — CID 171545043

IUPACbenzyl 12-hexanoyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)OC(=O)CCCCC
InChIInChI=1S/C31H52O4/c1-3-5-7-18-23-29(35-31(33)26-15-6-4-2)24-19-12-10-8-9-11-13-20-25-30(32)34-27-28-21-16-14-17-22-28/h14,16-17,21-22,29H,3-13,15,18-20,23-27H2,1-2H3
InChIKeyXHCKDJDWQHNGTE-UHFFFAOYSA-N
MW488.75 g/mol
LogP9.09
Rot. Bonds23

About benzyl 12-hexanoyloxyoctadecanoate

benzyl 12-hexanoyloxyoctadecanoate (PubChem CID 171545043) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is benzyl 12-hexanoyloxyoctadecanoate.

Molecular Properties

Compound Namebenzyl 12-hexanoyloxyoctadecanoate
PubChem CID171545043
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namebenzyl 12-hexanoyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)OC(=O)CCCCC
InChIInChI=1S/C31H52O4/c1-3-5-7-18-23-29(35-31(33)26-15-6-4-2)24-19-12-10-8-9-11-13-20-25-30(32)34-27-28-21-16-14-17-22-28/h14,16-17,21-22,29H,3-13,15,18-20,23-27H2,1-2H3
InChIKeyXHCKDJDWQHNGTE-UHFFFAOYSA-N
XLogP9.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 59.09
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

benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl heptadecanoate
CID 522569
4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
CID 118371395
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
benzyl 6-hydroxydecanoate
CID 154601453
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
CID 139697909
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
CID 25062309
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
tetradecan-4-yl 3-phenylpropanoate
CID 591386
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563

Frequently Asked Questions

What is the IUPAC name of benzyl 12-hexanoyloxyoctadecanoate?
The IUPAC name of benzyl 12-hexanoyloxyoctadecanoate (CID 171545043) is benzyl 12-hexanoyloxyoctadecanoate.
What is the SMILES notation for benzyl 12-hexanoyloxyoctadecanoate?
The canonical SMILES for benzyl 12-hexanoyloxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)OC(=O)CCCCC.
What is the InChIKey of benzyl 12-hexanoyloxyoctadecanoate?
The InChIKey is XHCKDJDWQHNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-3-5-7-18-23-29(35-31(33)26-15-6-4-2)24-19-12-10-8-9-11-13-20-25-30(32)34-27-28-21-16-14-17-22-28/h14,16-17,21-22,29H,3-13,15,18-20,23-27H2,1-2H3.
What are the key properties of benzyl 12-hexanoyloxyoctadecanoate?
benzyl 12-hexanoyloxyoctadecanoate has a molecular weight of 488.75 g/mol, XLogP of 9.09, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-hexanoyloxyoctadecanoate is sourced from PubChem (CID 171545043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).