[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate

C43H84O4 — CID 88873460

IUPAC[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate
SMILESCCCCCCCCCCCCO[C@@H](CCCCCCCCCCC)CC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)C(C)C
InChIInChI=1S/C43H84O4/c1-6-9-12-15-18-21-24-27-30-33-36-46-40(34-31-28-25-22-19-16-13-10-7-2)38-43(45)47-41(37-42(44)39(4)5)35-32-29-26-23-20-17-14-11-8-3/h39-41H,6-38H2,1-5H3/t40-,41-/m0/s1
InChIKeyFOGHDCFLEKRTSX-YATWDLPUSA-N
MW665.14 g/mol
LogP14.05
Rot. Bonds38

About [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate

[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate (PubChem CID 88873460) has the molecular formula C43H84O4 and a molecular weight of 665.14 g/mol. Its IUPAC name is [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate.

Molecular Properties

Compound Name[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate
PubChem CID88873460
Molecular FormulaC43H84O4
Molecular Weight665.14 g/mol
Exact Mass664.64
IUPAC Name[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate
SMILESCCCCCCCCCCCCO[C@@H](CCCCCCCCCCC)CC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)C(C)C
InChIInChI=1S/C43H84O4/c1-6-9-12-15-18-21-24-27-30-33-36-46-40(34-31-28-25-22-19-16-13-10-7-2)38-43(45)47-41(37-42(44)39(4)5)35-32-29-26-23-20-17-14-11-8-3/h39-41H,6-38H2,1-5H3/t40-,41-/m0/s1
InChIKeyFOGHDCFLEKRTSX-YATWDLPUSA-N
XLogP14.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.14
LogP ≤ 514.05
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

(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
CID 87369235
octadecan-9-yl 4-methyl-3-oxopentanoate
CID 141473284
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate
CID 173256071
3-tetradecanoyloxytetradecanethioic S-acid
CID 57309903
dimethyl 3-pentoxypentanedioate
CID 87950297
15-tetradecoxyoctacosanoic acid
CID 123678388
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
2-tetradecoxydecan-1-ol
CID 155667265

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate?
The IUPAC name of [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate (CID 88873460) is [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate.
What is the SMILES notation for [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate?
The canonical SMILES for [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate is CCCCCCCCCCCCO[C@@H](CCCCCCCCCCC)CC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)C(C)C.
What is the InChIKey of [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate?
The InChIKey is FOGHDCFLEKRTSX-YATWDLPUSA-N. The full InChI is InChI=1S/C43H84O4/c1-6-9-12-15-18-21-24-27-30-33-36-46-40(34-31-28-25-22-19-16-13-10-7-2)38-43(45)47-41(37-42(44)39(4)5)35-32-29-26-23-20-17-14-11-8-3/h39-41H,6-38H2,1-5H3/t40-,41-/m0/s1.
What are the key properties of [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate?
[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate has a molecular weight of 665.14 g/mol, XLogP of 14.05, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate is sourced from PubChem (CID 88873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).