methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate

C16H32O3 — CID 91121326

IUPACmethyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate
SMILESCCC(C)(CC(C)(C)C(C)(C)C)C(O)CC(=O)OC
InChIInChI=1S/C16H32O3/c1-9-16(7,12(17)10-13(18)19-8)11-15(5,6)14(2,3)4/h12,17H,9-11H2,1-8H3
InChIKeyCYZQQQBLCJRURY-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.79
Rot. Bonds6

About methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate

methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate (PubChem CID 91121326) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate
PubChem CID91121326
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namemethyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate
SMILESCCC(C)(CC(C)(C)C(C)(C)C)C(O)CC(=O)OC
InChIInChI=1S/C16H32O3/c1-9-16(7,12(17)10-13(18)19-8)11-15(5,6)14(2,3)4/h12,17H,9-11H2,1-8H3
InChIKeyCYZQQQBLCJRURY-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 22723506
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CID 88529536
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
methyl 3,3-dimethylpentanoate
CID 3757207
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
methyl 3,3-dichloropropanoate
CID 522760

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate?
The IUPAC name of methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate (CID 91121326) is methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate.
What is the SMILES notation for methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate?
The canonical SMILES for methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate is CCC(C)(CC(C)(C)C(C)(C)C)C(O)CC(=O)OC.
What is the InChIKey of methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate?
The InChIKey is CYZQQQBLCJRURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-9-16(7,12(17)10-13(18)19-8)11-15(5,6)14(2,3)4/h12,17H,9-11H2,1-8H3.
What are the key properties of methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate?
methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate has a molecular weight of 272.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate is sourced from PubChem (CID 91121326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).