2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid

C24H48O6 — CID 157170862

IUPAC2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid
SMILESCC(CC(=O)O)CC(C)(C)C.CC(O)COC(=O)CC(C)CC(C)(C)C.CC1CO1
InChIInChI=1S/C12H24O3.C9H18O2.C3H6O/c1-9(7-12(3,4)5)6-11(14)15-8-10(2)13;1-7(5-8(10)11)6-9(2,3)4;1-3-2-4-3/h9-10,13H,6-8H2,1-5H3;7H,5-6H2,1-4H3,(H,10,11);3H,2H2,1H3
InChIKeyANLHAUFEBFARGG-UHFFFAOYSA-N
MW432.64 g/mol
LogP5.31
Rot. Bonds8

About 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid

2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid (PubChem CID 157170862) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid
PubChem CID157170862
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Name2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid
SMILESCC(CC(=O)O)CC(C)(C)C.CC(O)COC(=O)CC(C)CC(C)(C)C.CC1CO1
InChIInChI=1S/C12H24O3.C9H18O2.C3H6O/c1-9(7-12(3,4)5)6-11(14)15-8-10(2)13;1-7(5-8(10)11)6-9(2,3)4;1-3-2-4-3/h9-10,13H,6-8H2,1-5H3;7H,5-6H2,1-4H3,(H,10,11);3H,2H2,1H3
InChIKeyANLHAUFEBFARGG-UHFFFAOYSA-N
XLogP5.31
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid?
The IUPAC name of 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid (CID 157170862) is 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid.
What is the SMILES notation for 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid?
The canonical SMILES for 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid is CC(CC(=O)O)CC(C)(C)C.CC(O)COC(=O)CC(C)CC(C)(C)C.CC1CO1.
What is the InChIKey of 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid?
The InChIKey is ANLHAUFEBFARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3.C9H18O2.C3H6O/c1-9(7-12(3,4)5)6-11(14)15-8-10(2)13;1-7(5-8(10)11)6-9(2,3)4;1-3-2-4-3/h9-10,13H,6-8H2,1-5H3;7H,5-6H2,1-4H3,(H,10,11);3H,2H2,1H3.
What are the key properties of 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid?
2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid has a molecular weight of 432.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid is sourced from PubChem (CID 157170862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).