[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate

C28H54O4 — CID 173256071

IUPAC[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)[C@@H](C)CCO)OC(=O)CCCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-12-13-15-16-18-20-26(24-27(30)25(3)22-23-29)32-28(31)21-19-17-14-11-9-7-5-2/h25-26,29H,4-24H2,1-3H3/t25-,26+/m0/s1
InChIKeyZKMYHVGIRGFDIN-IZZNHLLZSA-N
MW454.74 g/mol
LogP7.94
Rot. Bonds24

About [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate

[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate (PubChem CID 173256071) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate.

Molecular Properties

Compound Name[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate
PubChem CID173256071
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)[C@@H](C)CCO)OC(=O)CCCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-12-13-15-16-18-20-26(24-27(30)25(3)22-23-29)32-28(31)21-19-17-14-11-9-7-5-2/h25-26,29H,4-24H2,1-3H3/t25-,26+/m0/s1
InChIKeyZKMYHVGIRGFDIN-IZZNHLLZSA-N
XLogP7.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
1-hydroxytetradecan-2-yl octanoate
CID 10546211

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate?
The IUPAC name of [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate (CID 173256071) is [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate.
What is the SMILES notation for [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate?
The canonical SMILES for [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate is CCCCCCCCCCC[C@H](CC(=O)[C@@H](C)CCO)OC(=O)CCCCCCCCC.
What is the InChIKey of [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate?
The InChIKey is ZKMYHVGIRGFDIN-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-8-10-12-13-15-16-18-20-26(24-27(30)25(3)22-23-29)32-28(31)21-19-17-14-11-9-7-5-2/h25-26,29H,4-24H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate?
[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate has a molecular weight of 454.74 g/mol, XLogP of 7.94, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate is sourced from PubChem (CID 173256071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).