methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane

C19H42O5 — CID 142102526

IUPACmethanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane
SMILESCCC.CC[C@H](CO)C[C@@H](CC)CC(=O)OC(C)(C)CC.OCO
InChIInChI=1S/C15H30O3.C3H8.CH4O2/c1-6-12(9-13(7-2)11-16)10-14(17)18-15(4,5)8-3;1-3-2;2-1-3/h12-13,16H,6-11H2,1-5H3;3H2,1-2H3;2-3H,1H2/t12-,13+;;/m1../s1
InChIKeyDIRFBTLISSWTKC-VAALMUBNSA-N
MW350.54 g/mol
LogP3.89
Rot. Bonds9

About methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane

methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane (PubChem CID 142102526) has the molecular formula C19H42O5 and a molecular weight of 350.54 g/mol. Its IUPAC name is methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane.

Molecular Properties

Compound Namemethanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane
PubChem CID142102526
Molecular FormulaC19H42O5
Molecular Weight350.54 g/mol
Exact Mass350.30
IUPAC Namemethanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane
SMILESCCC.CC[C@H](CO)C[C@@H](CC)CC(=O)OC(C)(C)CC.OCO
InChIInChI=1S/C15H30O3.C3H8.CH4O2/c1-6-12(9-13(7-2)11-16)10-14(17)18-15(4,5)8-3;1-3-2;2-1-3/h12-13,16H,6-11H2,1-5H3;3H2,1-2H3;2-3H,1H2/t12-,13+;;/m1../s1
InChIKeyDIRFBTLISSWTKC-VAALMUBNSA-N
XLogP3.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
CID 88735884
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
CID 58846952
methyl 3,5-bis(hydroxymethyl)-7-methylnonanoate;methyl 3-(hydroxymethyl)-5-methylheptanoate;methyl 3-methylpentanoate
CID 157089116
2-methylbutan-2-yl 2-(2-methylbutan-2-yloxy)acetate
CID 140993287
tert-butyl 3-ethylheptanoate
CID 545580
2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
CID 139936835
5-(hydroxymethyl)-2-methylheptan-3-one
CID 158323441
tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
CID 159582225
ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate
CID 134441365

Frequently Asked Questions

What is the IUPAC name of methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane?
The IUPAC name of methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane (CID 142102526) is methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane.
What is the SMILES notation for methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane?
The canonical SMILES for methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane is CCC.CC[C@H](CO)C[C@@H](CC)CC(=O)OC(C)(C)CC.OCO.
What is the InChIKey of methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane?
The InChIKey is DIRFBTLISSWTKC-VAALMUBNSA-N. The full InChI is InChI=1S/C15H30O3.C3H8.CH4O2/c1-6-12(9-13(7-2)11-16)10-14(17)18-15(4,5)8-3;1-3-2;2-1-3/h12-13,16H,6-11H2,1-5H3;3H2,1-2H3;2-3H,1H2/t12-,13+;;/m1../s1.
What are the key properties of methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane?
methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane has a molecular weight of 350.54 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane is sourced from PubChem (CID 142102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).