methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate

C12H24O3 — CID 174747594

IUPACmethyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
SMILESCOC(=O)CCC(C(C)CO)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-9(8-13)10(12(2,3)4)6-7-11(14)15-5/h9-10,13H,6-8H2,1-5H3
InChIKeyFIXVHHQGTQOEPN-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate

methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate (PubChem CID 174747594) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
PubChem CID174747594
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namemethyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
SMILESCOC(=O)CCC(C(C)CO)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-9(8-13)10(12(2,3)4)6-7-11(14)15-5/h9-10,13H,6-8H2,1-5H3
InChIKeyFIXVHHQGTQOEPN-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate?
The IUPAC name of methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate (CID 174747594) is methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate.
What is the SMILES notation for methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate?
The canonical SMILES for methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate is COC(=O)CCC(C(C)CO)C(C)(C)C.
What is the InChIKey of methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate?
The InChIKey is FIXVHHQGTQOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-9(8-13)10(12(2,3)4)6-7-11(14)15-5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate?
methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate is sourced from PubChem (CID 174747594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).