[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate

C17H32O7 — CID 101287119

IUPAC[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate
SMILESCC(O)CCCC(=O)OCC(C)(CO)COC(=O)CCCC(C)O
InChIInChI=1S/C17H32O7/c1-13(19)6-4-8-15(21)23-11-17(3,10-18)12-24-16(22)9-5-7-14(2)20/h13-14,18-20H,4-12H2,1-3H3
InChIKeyYULQSTYIYDDDTL-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.17
Rot. Bonds13

About [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate

[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate (PubChem CID 101287119) has the molecular formula C17H32O7 and a molecular weight of 348.44 g/mol. Its IUPAC name is [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate
PubChem CID101287119
Molecular FormulaC17H32O7
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC Name[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate
SMILESCC(O)CCCC(=O)OCC(C)(CO)COC(=O)CCCC(C)O
InChIInChI=1S/C17H32O7/c1-13(19)6-4-8-15(21)23-11-17(3,10-18)12-24-16(22)9-5-7-14(2)20/h13-14,18-20H,4-12H2,1-3H3
InChIKeyYULQSTYIYDDDTL-UHFFFAOYSA-N
XLogP1.17
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(hydroxymethyl)-3-(4-hydroxypentanoyloxy)-2-methylpropyl] 4-hydroxypentanoate
CID 101287114
[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
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
[2-(hydroxymethyl)-3-(3-hydroxyoctanoyloxy)-2-methylpropyl] 3-hydroxyoctanoate
CID 101287128
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
CID 88969482
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate?
The IUPAC name of [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate (CID 101287119) is [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate.
What is the SMILES notation for [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate?
The canonical SMILES for [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate is CC(O)CCCC(=O)OCC(C)(CO)COC(=O)CCCC(C)O.
What is the InChIKey of [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate?
The InChIKey is YULQSTYIYDDDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7/c1-13(19)6-4-8-15(21)23-11-17(3,10-18)12-24-16(22)9-5-7-14(2)20/h13-14,18-20H,4-12H2,1-3H3.
What are the key properties of [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate?
[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate has a molecular weight of 348.44 g/mol, XLogP of 1.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate is sourced from PubChem (CID 101287119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).