phenacyl (3R)-3-dodecanoyloxytetradecanoate

C34H56O5 — CID 67359717

IUPACphenacyl (3R)-3-dodecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C34H56O5/c1-3-5-7-9-11-13-15-17-22-26-31(28-34(37)38-29-32(35)30-24-20-19-21-25-30)39-33(36)27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,31H,3-18,22-23,26-29H2,1-2H3/t31-/m1/s1
InChIKeyFSNFAFBUNUYRSU-WJOKGBTCSA-N
MW544.82 g/mol
LogP9.56
Rot. Bonds26

About phenacyl (3R)-3-dodecanoyloxytetradecanoate

phenacyl (3R)-3-dodecanoyloxytetradecanoate (PubChem CID 67359717) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is phenacyl (3R)-3-dodecanoyloxytetradecanoate.

Molecular Properties

Compound Namephenacyl (3R)-3-dodecanoyloxytetradecanoate
PubChem CID67359717
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Namephenacyl (3R)-3-dodecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C34H56O5/c1-3-5-7-9-11-13-15-17-22-26-31(28-34(37)38-29-32(35)30-24-20-19-21-25-30)39-33(36)27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,31H,3-18,22-23,26-29H2,1-2H3/t31-/m1/s1
InChIKeyFSNFAFBUNUYRSU-WJOKGBTCSA-N
XLogP9.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate
CID 160511330
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
phenacyl octadec-6-enoate
CID 71430261
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414

Frequently Asked Questions

What is the IUPAC name of phenacyl (3R)-3-dodecanoyloxytetradecanoate?
The IUPAC name of phenacyl (3R)-3-dodecanoyloxytetradecanoate (CID 67359717) is phenacyl (3R)-3-dodecanoyloxytetradecanoate.
What is the SMILES notation for phenacyl (3R)-3-dodecanoyloxytetradecanoate?
The canonical SMILES for phenacyl (3R)-3-dodecanoyloxytetradecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (3R)-3-dodecanoyloxytetradecanoate?
The InChIKey is FSNFAFBUNUYRSU-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H56O5/c1-3-5-7-9-11-13-15-17-22-26-31(28-34(37)38-29-32(35)30-24-20-19-21-25-30)39-33(36)27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,31H,3-18,22-23,26-29H2,1-2H3/t31-/m1/s1.
What are the key properties of phenacyl (3R)-3-dodecanoyloxytetradecanoate?
phenacyl (3R)-3-dodecanoyloxytetradecanoate has a molecular weight of 544.82 g/mol, XLogP of 9.56, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3R)-3-dodecanoyloxytetradecanoate is sourced from PubChem (CID 67359717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).