ethyl 2,3-dihydroxy-4,4-dimethylpentanoate

C9H18O4 — CID 85316533

IUPACethyl 2,3-dihydroxy-4,4-dimethylpentanoate
SMILESCCOC(=O)C(O)C(O)C(C)(C)C
InChIInChI=1S/C9H18O4/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6-7,10-11H,5H2,1-4H3
InChIKeyWKFJIVZMZFJBIT-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.32
Rot. Bonds3

About ethyl 2,3-dihydroxy-4,4-dimethylpentanoate

ethyl 2,3-dihydroxy-4,4-dimethylpentanoate (PubChem CID 85316533) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-4,4-dimethylpentanoate
PubChem CID85316533
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethyl 2,3-dihydroxy-4,4-dimethylpentanoate
SMILESCCOC(=O)C(O)C(O)C(C)(C)C
InChIInChI=1S/C9H18O4/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6-7,10-11H,5H2,1-4H3
InChIKeyWKFJIVZMZFJBIT-UHFFFAOYSA-N
XLogP0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-hydroxy-4-methylpentanoate
CID 112030
(3S,4R,7R,8R,9S)-3,8-dihydroxy-4,7,9-trimethyl-1,5-dioxonane-2,6-dione
CID 168281174
Ethyl 3-hydroxy-2,2,4-trimethylpentanoate
CID 244177
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester
CID 536397
methyl (3S)-3-hydroxy-4,4-dimethylpentanoate
CID 13078179
Ethyl 2-hydroxy-4-methylvalerate, (2R)-
CID 10909860
(S)-(-)-Ethyl Leucate
CID 13237362
Ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 10176585
Pentanoic acid, 3-hydroxy-4,4-dimethyl-, ethyl ester
CID 10921010
Ethyl 3-hydroxy-2,2,4,4-tetramethylpentanoate
CID 62398199
Butanedioic acid, 3-hydroxy-2,2-dimethyl-, diethyl ester
CID 589302
Ethyl lactyllactate
CID 87238677

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-4,4-dimethylpentanoate?
The IUPAC name of ethyl 2,3-dihydroxy-4,4-dimethylpentanoate (CID 85316533) is ethyl 2,3-dihydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-4,4-dimethylpentanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-4,4-dimethylpentanoate is CCOC(=O)C(O)C(O)C(C)(C)C.
What is the InChIKey of ethyl 2,3-dihydroxy-4,4-dimethylpentanoate?
The InChIKey is WKFJIVZMZFJBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6-7,10-11H,5H2,1-4H3.
What are the key properties of ethyl 2,3-dihydroxy-4,4-dimethylpentanoate?
ethyl 2,3-dihydroxy-4,4-dimethylpentanoate has a molecular weight of 190.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 85316533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).