4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one

C22H38O8 — CID 158857276

IUPAC4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one
SMILESCC(=O)CC(OCC(=O)CC(C)O)C(C)C.CC(C)C1CC(=O)O1.CC1CC(=O)O1
InChIInChI=1S/C12H22O4.C6H10O2.C4H6O2/c1-8(2)12(6-10(4)14)16-7-11(15)5-9(3)13;1-4(2)5-3-6(7)8-5;1-3-2-4(5)6-3/h8-9,12-13H,5-7H2,1-4H3;4-5H,3H2,1-2H3;3H,2H2,1H3
InChIKeyJAFGJHCKSJHXFB-UHFFFAOYSA-N
MW430.54 g/mol
LogP2.63
Rot. Bonds9

About 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one

4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one (PubChem CID 158857276) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one
PubChem CID158857276
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one
SMILESCC(=O)CC(OCC(=O)CC(C)O)C(C)C.CC(C)C1CC(=O)O1.CC1CC(=O)O1
InChIInChI=1S/C12H22O4.C6H10O2.C4H6O2/c1-8(2)12(6-10(4)14)16-7-11(15)5-9(3)13;1-4(2)5-3-6(7)8-5;1-3-2-4(5)6-3/h8-9,12-13H,5-7H2,1-4H3;4-5H,3H2,1-2H3;3H,2H2,1H3
InChIKeyJAFGJHCKSJHXFB-UHFFFAOYSA-N
XLogP2.63
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-propan-2-yloxetan-2-one
CID 11126218
[(2R)-4-[(2R)-4-[(3R)-3-hydroxybutoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-methoxybutanoate;(4R,8R,12R)-4,8,12-trimethyl-1,5,9-trioxacyclododecane-2,6,10-trione
CID 158213530
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
CID 11105821
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914
(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
CID 158430583
(2R)-4-methoxy-2-[(2R,4S)-4-methyl-6-oxoheptan-2-yl]-2,3-dihydropyran-6-one
CID 146683654
6-(dimethoxymethyl)-4-hydroxyoxan-2-one
CID 22909990
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
CID 115349529
[(4R,5S,8S)-8-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
CID 11459574
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750
[2-methyl-1-(3-methyl-5-oxooxolan-2-yl)propyl] acetate
CID 155198619
(6R)-6-methyloxane-2,4-dione
CID 11804775

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one?
The IUPAC name of 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one (CID 158857276) is 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one.
What is the SMILES notation for 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one?
The canonical SMILES for 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one is CC(=O)CC(OCC(=O)CC(C)O)C(C)C.CC(C)C1CC(=O)O1.CC1CC(=O)O1.
What is the InChIKey of 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one?
The InChIKey is JAFGJHCKSJHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C6H10O2.C4H6O2/c1-8(2)12(6-10(4)14)16-7-11(15)5-9(3)13;1-4(2)5-3-6(7)8-5;1-3-2-4(5)6-3/h8-9,12-13H,5-7H2,1-4H3;4-5H,3H2,1-2H3;3H,2H2,1H3.
What are the key properties of 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one?
4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one has a molecular weight of 430.54 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2-oxopentoxy)-5-methylhexan-2-one;4-methyloxetan-2-one;4-propan-2-yloxetan-2-one is sourced from PubChem (CID 158857276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).