3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione

C35H64O9 — CID 139627518

IUPAC3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
SMILESCCCCCCCCCCC1(C(O)(CCCCCCCC)CCCCCCCC)OC(=O)C(CO)OC(=O)C(CO)OC1=O
InChIInChI=1S/C35H64O9/c1-4-7-10-13-16-17-20-23-26-35(33(40)43-29(27-36)31(38)42-30(28-37)32(39)44-35)34(41,24-21-18-14-11-8-5-2)25-22-19-15-12-9-6-3/h29-30,36-37,41H,4-28H2,1-3H3
InChIKeySGQPATGEZUNYHM-UHFFFAOYSA-N
MW628.89 g/mol
LogP6.85
Rot. Bonds26

About 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione

3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione (PubChem CID 139627518) has the molecular formula C35H64O9 and a molecular weight of 628.89 g/mol. Its IUPAC name is 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione.

Molecular Properties

Compound Name3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
PubChem CID139627518
Molecular FormulaC35H64O9
Molecular Weight628.89 g/mol
Exact Mass628.46
IUPAC Name3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
SMILESCCCCCCCCCCC1(C(O)(CCCCCCCC)CCCCCCCC)OC(=O)C(CO)OC(=O)C(CO)OC1=O
InChIInChI=1S/C35H64O9/c1-4-7-10-13-16-17-20-23-26-35(33(40)43-29(27-36)31(38)42-30(28-37)32(39)44-35)34(41,24-21-18-14-11-8-5-2)25-22-19-15-12-9-6-3/h29-30,36-37,41H,4-28H2,1-3H3
InChIKeySGQPATGEZUNYHM-UHFFFAOYSA-N
XLogP6.85
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 56.85
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-hexyl-6,9-bis(hydroxymethyl)-3-(1-hydroxypropyl)-1,4,7-trioxonane-2,5,8-trione
CID 139787802
[2,5,8-tris(hydroxymethyl)-3,6,9-trioxo-1,4,7-trioxonan-2-yl] undecanoate
CID 146015197
3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
CID 139880028
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
3-butyloxiran-2-one
CID 18762090
2-methyldodecan-2-ol
CID 547702
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one
CID 57379692
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372
9-ethylheptadecan-9-ol
CID 86166082

Frequently Asked Questions

What is the IUPAC name of 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?
The IUPAC name of 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione (CID 139627518) is 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione.
What is the SMILES notation for 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?
The canonical SMILES for 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione is CCCCCCCCCCC1(C(O)(CCCCCCCC)CCCCCCCC)OC(=O)C(CO)OC(=O)C(CO)OC1=O.
What is the InChIKey of 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?
The InChIKey is SGQPATGEZUNYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O9/c1-4-7-10-13-16-17-20-23-26-35(33(40)43-29(27-36)31(38)42-30(28-37)32(39)44-35)34(41,24-21-18-14-11-8-5-2)25-22-19-15-12-9-6-3/h29-30,36-37,41H,4-28H2,1-3H3.
What are the key properties of 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?
3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione has a molecular weight of 628.89 g/mol, XLogP of 6.85, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-3-(9-hydroxyheptadecan-9-yl)-6,9-bis(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione is sourced from PubChem (CID 139627518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).