2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate

C17H30O7 — CID 123960034

IUPAC2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate
SMILESCC(O)COC(=O)CCC(=O)C(C)(C)OC(C)COC(=O)C(C)C
InChIInChI=1S/C17H30O7/c1-11(2)16(21)23-10-13(4)24-17(5,6)14(19)7-8-15(20)22-9-12(3)18/h11-13,18H,7-10H2,1-6H3
InChIKeyXLJFQWLJXUZVCJ-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.64
Rot. Bonds11

About 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate

2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate (PubChem CID 123960034) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate.

Molecular Properties

Compound Name2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate
PubChem CID123960034
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate
SMILESCC(O)COC(=O)CCC(=O)C(C)(C)OC(C)COC(=O)C(C)C
InChIInChI=1S/C17H30O7/c1-11(2)16(21)23-10-13(4)24-17(5,6)14(19)7-8-15(20)22-9-12(3)18/h11-13,18H,7-10H2,1-6H3
InChIKeyXLJFQWLJXUZVCJ-UHFFFAOYSA-N
XLogP1.64
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate
CID 126496971
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
2-hydroxypropyl 4-methylhexanoate
CID 21247511
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-(2-hydroxypropoxy)propyl octanoate
CID 22496683
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol
CID 87972494
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate
CID 171580769

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate?
The IUPAC name of 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate (CID 123960034) is 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate.
What is the SMILES notation for 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate?
The canonical SMILES for 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate is CC(O)COC(=O)CCC(=O)C(C)(C)OC(C)COC(=O)C(C)C.
What is the InChIKey of 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate?
The InChIKey is XLJFQWLJXUZVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O7/c1-11(2)16(21)23-10-13(4)24-17(5,6)14(19)7-8-15(20)22-9-12(3)18/h11-13,18H,7-10H2,1-6H3.
What are the key properties of 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate?
2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate has a molecular weight of 346.42 g/mol, XLogP of 1.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate is sourced from PubChem (CID 123960034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).