ethyl 4-hydroxy-6,6-dimethylheptanoate

C11H22O3 — CID 62966009

IUPACethyl 4-hydroxy-6,6-dimethylheptanoate
SMILESCCOC(=O)CCC(O)CC(C)(C)C
InChIInChI=1S/C11H22O3/c1-5-14-10(13)7-6-9(12)8-11(2,3)4/h9,12H,5-8H2,1-4H3
InChIKeyUZSWPLIRCKVLSC-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds5

About ethyl 4-hydroxy-6,6-dimethylheptanoate

ethyl 4-hydroxy-6,6-dimethylheptanoate (PubChem CID 62966009) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-6,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6,6-dimethylheptanoate
PubChem CID62966009
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethyl 4-hydroxy-6,6-dimethylheptanoate
SMILESCCOC(=O)CCC(O)CC(C)(C)C
InChIInChI=1S/C11H22O3/c1-5-14-10(13)7-6-9(12)8-11(2,3)4/h9,12H,5-8H2,1-4H3
InChIKeyUZSWPLIRCKVLSC-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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CID 105452534
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CID 89120789
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CID 15669145
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CID 89267661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6,6-dimethylheptanoate?
The IUPAC name of ethyl 4-hydroxy-6,6-dimethylheptanoate (CID 62966009) is ethyl 4-hydroxy-6,6-dimethylheptanoate.
What is the SMILES notation for ethyl 4-hydroxy-6,6-dimethylheptanoate?
The canonical SMILES for ethyl 4-hydroxy-6,6-dimethylheptanoate is CCOC(=O)CCC(O)CC(C)(C)C.
What is the InChIKey of ethyl 4-hydroxy-6,6-dimethylheptanoate?
The InChIKey is UZSWPLIRCKVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-14-10(13)7-6-9(12)8-11(2,3)4/h9,12H,5-8H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-6,6-dimethylheptanoate?
ethyl 4-hydroxy-6,6-dimethylheptanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6,6-dimethylheptanoate is sourced from PubChem (CID 62966009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).