(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate

C12H22O5 — CID 90713784

IUPAC(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
SMILESCC(C)(COC=O)COC(=O)CCCCCO
InChIInChI=1S/C12H22O5/c1-12(2,8-16-10-14)9-17-11(15)6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
InChIKeyJIFSLMUULMXLJF-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.28
Rot. Bonds10

About (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate

(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate (PubChem CID 90713784) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate.

Molecular Properties

Compound Name(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
PubChem CID90713784
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
SMILESCC(C)(COC=O)COC(=O)CCCCCO
InChIInChI=1S/C12H22O5/c1-12(2,8-16-10-14)9-17-11(15)6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
InChIKeyJIFSLMUULMXLJF-UHFFFAOYSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate?
The IUPAC name of (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate (CID 90713784) is (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate.
What is the SMILES notation for (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate?
The canonical SMILES for (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate is CC(C)(COC=O)COC(=O)CCCCCO.
What is the InChIKey of (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate?
The InChIKey is JIFSLMUULMXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-12(2,8-16-10-14)9-17-11(15)6-4-3-5-7-13/h10,13H,3-9H2,1-2H3.
What are the key properties of (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate?
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate has a molecular weight of 246.30 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate is sourced from PubChem (CID 90713784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).