methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate

C20H36O7 — CID 102174736

IUPACmethyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate
SMILESCOC(=O)CC(C)(O)CC(CCCOC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C20H36O7/c1-20(22,15-17(21)23-2)14-16(27-19-10-4-6-12-26-19)8-7-13-25-18-9-3-5-11-24-18/h16,18-19,22H,3-15H2,1-2H3
InChIKeyLWINUXWQFFWJFC-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.93
Rot. Bonds11

About methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate

methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate (PubChem CID 102174736) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate
PubChem CID102174736
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Namemethyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate
SMILESCOC(=O)CC(C)(O)CC(CCCOC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C20H36O7/c1-20(22,15-17(21)23-2)14-16(27-19-10-4-6-12-26-19)8-7-13-25-18-9-3-5-11-24-18/h16,18-19,22H,3-15H2,1-2H3
InChIKeyLWINUXWQFFWJFC-UHFFFAOYSA-N
XLogP2.93
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
2-[4-(oxan-2-yloxy)butyl]propanediamide
CID 67822555
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
methyl 8-(oxan-2-yloxy)-3,6-dioxooctanoate
CID 25053429
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-(6-methylheptoxy)oxane
CID 139685112
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane
CID 91259156
[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
CID 118168910
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate?
The IUPAC name of methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate (CID 102174736) is methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate.
What is the SMILES notation for methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate?
The canonical SMILES for methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate is COC(=O)CC(C)(O)CC(CCCOC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate?
The InChIKey is LWINUXWQFFWJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-20(22,15-17(21)23-2)14-16(27-19-10-4-6-12-26-19)8-7-13-25-18-9-3-5-11-24-18/h16,18-19,22H,3-15H2,1-2H3.
What are the key properties of methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate?
methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate has a molecular weight of 388.50 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methyl-5,8-bis(oxan-2-yloxy)octanoate is sourced from PubChem (CID 102174736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).