[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate

C20H30O6 — CID 102008990

IUPAC[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate
SMILESCCCCC[C@H](CCC[C@H](C)OC(=O)c1ccc(O)cc1O)OC(C)=O
InChIInChI=1S/C20H30O6/c1-4-5-6-9-17(26-15(3)21)10-7-8-14(2)25-20(24)18-12-11-16(22)13-19(18)23/h11-14,17,22-23H,4-10H2,1-3H3/t14-,17+/m0/s1
InChIKeyRPYOFUHNSXBXIB-WMLDXEAASA-N
MW366.45 g/mol
LogP4.33
Rot. Bonds11

About [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate

[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate (PubChem CID 102008990) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate
PubChem CID102008990
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate
SMILESCCCCC[C@H](CCC[C@H](C)OC(=O)c1ccc(O)cc1O)OC(C)=O
InChIInChI=1S/C20H30O6/c1-4-5-6-9-17(26-15(3)21)10-7-8-14(2)25-20(24)18-12-11-16(22)13-19(18)23/h11-14,17,22-23H,4-10H2,1-3H3/t14-,17+/m0/s1
InChIKeyRPYOFUHNSXBXIB-WMLDXEAASA-N
XLogP4.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl 2-amino-5-hydroxybenzoate
CID 63540765
[(2R)-4-(diethylamino)butan-2-yl] 2,4-dihydroxybenzoate
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[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
pentan-2-yl 2-chloro-4-hydroxybenzoate
CID 70617362
pentacosan-2-yl acetate
CID 173416941
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate?
The IUPAC name of [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate (CID 102008990) is [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate?
The canonical SMILES for [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate is CCCCC[C@H](CCC[C@H](C)OC(=O)c1ccc(O)cc1O)OC(C)=O.
What is the InChIKey of [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate?
The InChIKey is RPYOFUHNSXBXIB-WMLDXEAASA-N. The full InChI is InChI=1S/C20H30O6/c1-4-5-6-9-17(26-15(3)21)10-7-8-14(2)25-20(24)18-12-11-16(22)13-19(18)23/h11-14,17,22-23H,4-10H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate?
[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate has a molecular weight of 366.45 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 102008990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).