methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate

C15H28O5 — CID 14543662

IUPACmethyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate
SMILESCOC(=O)C[C@@H](CCCCCCC[C@@H](C)O)OC(C)=O
InChIInChI=1S/C15H28O5/c1-12(16)9-7-5-4-6-8-10-14(20-13(2)17)11-15(18)19-3/h12,14,16H,4-11H2,1-3H3/t12-,14-/m1/s1
InChIKeyMSACOKMSHHWWRF-TZMCWYRMSA-N
MW288.38 g/mol
LogP2.59
Rot. Bonds11

About methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate

methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate (PubChem CID 14543662) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate.

Molecular Properties

Compound Namemethyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate
PubChem CID14543662
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namemethyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate
SMILESCOC(=O)C[C@@H](CCCCCCC[C@@H](C)O)OC(C)=O
InChIInChI=1S/C15H28O5/c1-12(16)9-7-5-4-6-8-10-14(20-13(2)17)11-15(18)19-3/h12,14,16H,4-11H2,1-3H3/t12-,14-/m1/s1
InChIKeyMSACOKMSHHWWRF-TZMCWYRMSA-N
XLogP2.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate?
The IUPAC name of methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate (CID 14543662) is methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate.
What is the SMILES notation for methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate?
The canonical SMILES for methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate is COC(=O)C[C@@H](CCCCCCC[C@@H](C)O)OC(C)=O.
What is the InChIKey of methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate?
The InChIKey is MSACOKMSHHWWRF-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H28O5/c1-12(16)9-7-5-4-6-8-10-14(20-13(2)17)11-15(18)19-3/h12,14,16H,4-11H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate?
methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate has a molecular weight of 288.38 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,11R)-3-acetyloxy-11-hydroxydodecanoate is sourced from PubChem (CID 14543662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).