ethyl 3-hydroxy-3,6-dimethylheptanoate

C11H22O3 — CID 62395041

IUPACethyl 3-hydroxy-3,6-dimethylheptanoate
SMILESCCOC(=O)CC(C)(O)CCC(C)C
InChIInChI=1S/C11H22O3/c1-5-14-10(12)8-11(4,13)7-6-9(2)3/h9,13H,5-8H2,1-4H3
InChIKeyNRNKBRWIUDSICI-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds6

About ethyl 3-hydroxy-3,6-dimethylheptanoate

ethyl 3-hydroxy-3,6-dimethylheptanoate (PubChem CID 62395041) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3,6-dimethylheptanoate
PubChem CID62395041
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethyl 3-hydroxy-3,6-dimethylheptanoate
SMILESCCOC(=O)CC(C)(O)CCC(C)C
InChIInChI=1S/C11H22O3/c1-5-14-10(12)8-11(4,13)7-6-9(2)3/h9,13H,5-8H2,1-4H3
InChIKeyNRNKBRWIUDSICI-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
ethyl 3,6-dimethyl-3-(propylamino)heptanoate
CID 65235736
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
CID 64527819
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate
CID 65421872
2,5,8-trimethylnonan-5-ol
CID 58574498
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3,3-bis(2-methylpropylperoxy)butanoate
CID 87429052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3,6-dimethylheptanoate?
The IUPAC name of ethyl 3-hydroxy-3,6-dimethylheptanoate (CID 62395041) is ethyl 3-hydroxy-3,6-dimethylheptanoate.
What is the SMILES notation for ethyl 3-hydroxy-3,6-dimethylheptanoate?
The canonical SMILES for ethyl 3-hydroxy-3,6-dimethylheptanoate is CCOC(=O)CC(C)(O)CCC(C)C.
What is the InChIKey of ethyl 3-hydroxy-3,6-dimethylheptanoate?
The InChIKey is NRNKBRWIUDSICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-14-10(12)8-11(4,13)7-6-9(2)3/h9,13H,5-8H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-3,6-dimethylheptanoate?
ethyl 3-hydroxy-3,6-dimethylheptanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3,6-dimethylheptanoate is sourced from PubChem (CID 62395041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).