[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate

C19H36O7 — CID 101287126

IUPAC[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
SMILESCC(CO)(COC(=O)CCCCCCO)COC(=O)CCCCCCO
InChIInChI=1S/C19H36O7/c1-19(14-22,15-25-17(23)10-6-2-4-8-12-20)16-26-18(24)11-7-3-5-9-13-21/h20-22H,2-16H2,1H3
InChIKeyIDRLIJNTUHCCCH-UHFFFAOYSA-N
MW376.49 g/mol
LogP1.96
Rot. Bonds17

About [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate

[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate (PubChem CID 101287126) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
PubChem CID101287126
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
SMILESCC(CO)(COC(=O)CCCCCCO)COC(=O)CCCCCCO
InChIInChI=1S/C19H36O7/c1-19(14-22,15-25-17(23)10-6-2-4-8-12-20)16-26-18(24)11-7-3-5-9-13-21/h20-22H,2-16H2,1H3
InChIKeyIDRLIJNTUHCCCH-UHFFFAOYSA-N
XLogP1.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
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
[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate
CID 101287119
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
CID 90713784
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate?
The IUPAC name of [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate (CID 101287126) is [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate.
What is the SMILES notation for [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate?
The canonical SMILES for [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate is CC(CO)(COC(=O)CCCCCCO)COC(=O)CCCCCCO.
What is the InChIKey of [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate?
The InChIKey is IDRLIJNTUHCCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O7/c1-19(14-22,15-25-17(23)10-6-2-4-8-12-20)16-26-18(24)11-7-3-5-9-13-21/h20-22H,2-16H2,1H3.
What are the key properties of [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate?
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate has a molecular weight of 376.49 g/mol, XLogP of 1.96, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate is sourced from PubChem (CID 101287126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).