methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate

C30H60O9 — CID 157089116

IUPACmethyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC.CCC(C)CC(CO)CC(=O)OC.CCC(C)CC(CO)CC(CO)CC(=O)OC
InChIInChI=1S/C13H26O4.C10H20O3.C7H14O2/c1-4-10(2)5-11(8-14)6-12(9-15)7-13(16)17-3;1-4-8(2)5-9(7-11)6-10(12)13-3;1-4-6(2)5-7(8)9-3/h10-12,14-15H,4-9H2,1-3H3;8-9,11H,4-7H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyAELIDISZJUYYIS-UHFFFAOYSA-N
MW564.80 g/mol
LogP4.78
Rot. Bonds18

About methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate

methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate (PubChem CID 157089116) has the molecular formula C30H60O9 and a molecular weight of 564.80 g/mol. Its IUPAC name is methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate.

Molecular Properties

Compound Namemethyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate
PubChem CID157089116
Molecular FormulaC30H60O9
Molecular Weight564.80 g/mol
Exact Mass564.42
IUPAC Namemethyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC.CCC(C)CC(CO)CC(=O)OC.CCC(C)CC(CO)CC(CO)CC(=O)OC
InChIInChI=1S/C13H26O4.C10H20O3.C7H14O2/c1-4-10(2)5-11(8-14)6-12(9-15)7-13(16)17-3;1-4-8(2)5-9(7-11)6-10(12)13-3;1-4-6(2)5-7(8)9-3/h10-12,14-15H,4-9H2,1-3H3;8-9,11H,4-7H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyAELIDISZJUYYIS-UHFFFAOYSA-N
XLogP4.78
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.80
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate with MolForge

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Related Compounds

methyl (3R,5R,9R,11R)-12-hydroxy-3,5,9,11-tetramethyl-7-oxododecanoate
CID 10859571
ethyl (3R)-3-methylpentanoate
CID 7567160
methyl 3-(aminomethyl)pentanoate
CID 66099134
tert-butyl (3R)-3-methylpentanoate
CID 158245009
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 3-methyl-5-oxohexanoate
CID 13198405
(2R,4R)-4-methyl-2-propylhexan-1-ol
CID 92950667
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
methyl (3R)-4-hydroxy-3-(methylamino)butanoate
CID 88981665
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate?
The IUPAC name of methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate (CID 157089116) is methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate.
What is the SMILES notation for methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate?
The canonical SMILES for methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate is CCC(C)CC(=O)OC.CCC(C)CC(CO)CC(=O)OC.CCC(C)CC(CO)CC(CO)CC(=O)OC.
What is the InChIKey of methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate?
The InChIKey is AELIDISZJUYYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4.C10H20O3.C7H14O2/c1-4-10(2)5-11(8-14)6-12(9-15)7-13(16)17-3;1-4-8(2)5-9(7-11)6-10(12)13-3;1-4-6(2)5-7(8)9-3/h10-12,14-15H,4-9H2,1-3H3;8-9,11H,4-7H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate?
methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate has a molecular weight of 564.80 g/mol, XLogP of 4.78, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate is sourced from PubChem (CID 157089116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).