3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione

C17H28O9 — CID 139787802

IUPAC3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione
SMILESCCCCCCC1(C(O)CC)OC(=O)C(CO)OC(=O)C(CO)OC1=O
InChIInChI=1S/C17H28O9/c1-3-5-6-7-8-17(13(20)4-2)16(23)25-11(9-18)14(21)24-12(10-19)15(22)26-17/h11-13,18-20H,3-10H2,1-2H3
InChIKeyXYDPZVIGPGWZFI-UHFFFAOYSA-N
MW376.40 g/mol
LogP-0.17
Rot. Bonds9

About 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione

3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione (PubChem CID 139787802) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione.

Molecular Properties

Compound Name3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione
PubChem CID139787802
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione
SMILESCCCCCCC1(C(O)CC)OC(=O)C(CO)OC(=O)C(CO)OC1=O
InChIInChI=1S/C17H28O9/c1-3-5-6-7-8-17(13(20)4-2)16(23)25-11(9-18)14(21)24-12(10-19)15(22)26-17/h11-13,18-20H,3-10H2,1-2H3
InChIKeyXYDPZVIGPGWZFI-UHFFFAOYSA-N
XLogP-0.17
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
CID 139880028
3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
CID 139627518
[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate
CID 146015197
3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
CID 140513854
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 101040022
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
3-butyloxiran-2-one
CID 18762090
(2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid
CID 139750849
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione?
The IUPAC name of 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione (CID 139787802) is 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione.
What is the SMILES notation for 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione?
The canonical SMILES for 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione is CCCCCCC1(C(O)CC)OC(=O)C(CO)OC(=O)C(CO)OC1=O.
What is the InChIKey of 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione?
The InChIKey is XYDPZVIGPGWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O9/c1-3-5-6-7-8-17(13(20)4-2)16(23)25-11(9-18)14(21)24-12(10-19)15(22)26-17/h11-13,18-20H,3-10H2,1-2H3.
What are the key properties of 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione?
3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione has a molecular weight of 376.40 g/mol, XLogP of -0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione is sourced from PubChem (CID 139787802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).