methyl (3S,5S)-3,5-dihydroxydodecanoate

C13H26O4 — CID 170989128

IUPACmethyl (3S,5S)-3,5-dihydroxydodecanoate
SMILESCCCCCCC[C@H](O)C[C@H](O)CC(=O)OC
InChIInChI=1S/C13H26O4/c1-3-4-5-6-7-8-11(14)9-12(15)10-13(16)17-2/h11-12,14-15H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHEKOWBJQCVDIJG-RYUDHWBXSA-N
MW246.35 g/mol
LogP2.02
Rot. Bonds10

About methyl (3S,5S)-3,5-dihydroxydodecanoate

methyl (3S,5S)-3,5-dihydroxydodecanoate (PubChem CID 170989128) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (3S,5S)-3,5-dihydroxydodecanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-3,5-dihydroxydodecanoate
PubChem CID170989128
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namemethyl (3S,5S)-3,5-dihydroxydodecanoate
SMILESCCCCCCC[C@H](O)C[C@H](O)CC(=O)OC
InChIInChI=1S/C13H26O4/c1-3-4-5-6-7-8-11(14)9-12(15)10-13(16)17-2/h11-12,14-15H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHEKOWBJQCVDIJG-RYUDHWBXSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S,5S)-3,5-dihydroxydodecanoate?
The IUPAC name of methyl (3S,5S)-3,5-dihydroxydodecanoate (CID 170989128) is methyl (3S,5S)-3,5-dihydroxydodecanoate.
What is the SMILES notation for methyl (3S,5S)-3,5-dihydroxydodecanoate?
The canonical SMILES for methyl (3S,5S)-3,5-dihydroxydodecanoate is CCCCCCC[C@H](O)C[C@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S,5S)-3,5-dihydroxydodecanoate?
The InChIKey is HEKOWBJQCVDIJG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-4-5-6-7-8-11(14)9-12(15)10-13(16)17-2/h11-12,14-15H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of methyl (3S,5S)-3,5-dihydroxydodecanoate?
methyl (3S,5S)-3,5-dihydroxydodecanoate has a molecular weight of 246.35 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3,5-dihydroxydodecanoate is sourced from PubChem (CID 170989128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).