ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate

C22H42O5 — CID 167138943

IUPACethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate
SMILESCCCC(C)(C(=O)OC(C)(C)C(C)(C)CCCCC(=O)OCC)C(C)(C)O
InChIInChI=1S/C22H42O5/c1-10-15-22(9,20(5,6)25)18(24)27-21(7,8)19(3,4)16-13-12-14-17(23)26-11-2/h25H,10-16H2,1-9H3
InChIKeyGJZKWHDWZQNLEE-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.04
Rot. Bonds12

About ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate

ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate (PubChem CID 167138943) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate.

Molecular Properties

Compound Nameethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate
PubChem CID167138943
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Nameethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate
SMILESCCCC(C)(C(=O)OC(C)(C)C(C)(C)CCCCC(=O)OCC)C(C)(C)O
InChIInChI=1S/C22H42O5/c1-10-15-22(9,20(5,6)25)18(24)27-21(7,8)19(3,4)16-13-12-14-17(23)26-11-2/h25H,10-16H2,1-9H3
InChIKeyGJZKWHDWZQNLEE-UHFFFAOYSA-N
XLogP5.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate with MolForge

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Related Compounds

(+)-Muqubilone B Diol
CID 25243602
Bourgeanic acid
CID 10905154
8-(7-Carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid
CID 11256885
4-Hydroxy-4-pentadecyl-dihydro-pyran-2,6-dione
CID 44370486
3-Hydroxy-3-pentadecyl-pentanedioic acid monoethyl ester
CID 44370739
3-Hydroxy-3-pentadecyl-pentanedioic acid diethyl ester
CID 44370740
Dimethyl 3-hydroxy-3-pentadecylpentanedioate
CID 44370741
Diethyl 3-decyl-3-hydroxypentanedioate
CID 44370906
4-Hydroxy-4-pentadecyl-tetrahydro-pyran-2-one
CID 44370938
(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
CID 44582399
2-Eicosyl-3-hydroxy-32-methoxy-33-methyl-nonatetracontanoic acid
CID 138454194
2-Eicosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
CID 138454195

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate?
The IUPAC name of ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate (CID 167138943) is ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate.
What is the SMILES notation for ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate?
The canonical SMILES for ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate is CCCC(C)(C(=O)OC(C)(C)C(C)(C)CCCCC(=O)OCC)C(C)(C)O.
What is the InChIKey of ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate?
The InChIKey is GJZKWHDWZQNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-10-15-22(9,20(5,6)25)18(24)27-21(7,8)19(3,4)16-13-12-14-17(23)26-11-2/h25H,10-16H2,1-9H3.
What are the key properties of ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate?
ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate has a molecular weight of 386.57 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(2-hydroxypropan-2-yl)-2-methylpentanoyl]oxy-6,6,7-trimethyloctanoate is sourced from PubChem (CID 167138943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).