ethyl 6-hydroxy-2,2-dimethylhexanoate

C10H20O3 — CID 57424988

IUPACethyl 6-hydroxy-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCO
InChIInChI=1S/C10H20O3/c1-4-13-9(12)10(2,3)7-5-6-8-11/h11H,4-8H2,1-3H3
InChIKeyWFQIHWSLFIOCEJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds6

About ethyl 6-hydroxy-2,2-dimethylhexanoate

ethyl 6-hydroxy-2,2-dimethylhexanoate (PubChem CID 57424988) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethyl 6-hydroxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 6-hydroxy-2,2-dimethylhexanoate
PubChem CID57424988
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethyl 6-hydroxy-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCO
InChIInChI=1S/C10H20O3/c1-4-13-9(12)10(2,3)7-5-6-8-11/h11H,4-8H2,1-3H3
InChIKeyWFQIHWSLFIOCEJ-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
ethyl 2,2-dimethyl-6-methylsulfanyl-6-sulfanylidenehexanoate
CID 141454866
6-hydroxy-2,2-dimethylhexanamide
CID 21402976
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
CID 158421482
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-2,2-dimethylhexanoate?
The IUPAC name of ethyl 6-hydroxy-2,2-dimethylhexanoate (CID 57424988) is ethyl 6-hydroxy-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 6-hydroxy-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 6-hydroxy-2,2-dimethylhexanoate is CCOC(=O)C(C)(C)CCCCO.
What is the InChIKey of ethyl 6-hydroxy-2,2-dimethylhexanoate?
The InChIKey is WFQIHWSLFIOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-13-9(12)10(2,3)7-5-6-8-11/h11H,4-8H2,1-3H3.
What are the key properties of ethyl 6-hydroxy-2,2-dimethylhexanoate?
ethyl 6-hydroxy-2,2-dimethylhexanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-2,2-dimethylhexanoate is sourced from PubChem (CID 57424988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).