ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate

C14H28O3 — CID 114868881

IUPACethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
SMILESCCOC(=O)C(C)(O)C(CC(C)C)CC(C)C
InChIInChI=1S/C14H28O3/c1-7-17-13(15)14(6,16)12(8-10(2)3)9-11(4)5/h10-12,16H,7-9H2,1-6H3
InChIKeyCIPPEAZABRMJPX-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.01
Rot. Bonds7

About ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate

ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate (PubChem CID 114868881) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
PubChem CID114868881
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
SMILESCCOC(=O)C(C)(O)C(CC(C)C)CC(C)C
InChIInChI=1S/C14H28O3/c1-7-17-13(15)14(6,16)12(8-10(2)3)9-11(4)5/h10-12,16H,7-9H2,1-6H3
InChIKeyCIPPEAZABRMJPX-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
CID 79308018
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 3-ethyl-2-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 173298296
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 2-methyl-2-[methyl(2-methylpropyl)amino]propanoate
CID 115128719
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate
CID 141328136
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate?
The IUPAC name of ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate (CID 114868881) is ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate.
What is the SMILES notation for ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate?
The canonical SMILES for ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate is CCOC(=O)C(C)(O)C(CC(C)C)CC(C)C.
What is the InChIKey of ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate?
The InChIKey is CIPPEAZABRMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-7-17-13(15)14(6,16)12(8-10(2)3)9-11(4)5/h10-12,16H,7-9H2,1-6H3.
What are the key properties of ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate?
ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate has a molecular weight of 244.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate is sourced from PubChem (CID 114868881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).