(2R)-2-ethyl-2-methylhexanoate

C9H17O2- — CID 86308625

IUPAC(2R)-2-ethyl-2-methylhexanoate
SMILESCCCC[C@@](C)(CC)C(=O)[O-]
InChIInChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1/t9-/m1/s1
InChIKeyLYIMSMCQBKXQDK-SECBINFHSA-M
MW157.23 g/mol
LogP1.34
Rot. Bonds5

About (2R)-2-ethyl-2-methylhexanoate

(2R)-2-ethyl-2-methylhexanoate (PubChem CID 86308625) has the molecular formula C9H17O2- and a molecular weight of 157.23 g/mol. Its IUPAC name is (2R)-2-ethyl-2-methylhexanoate.

Molecular Properties

Compound Name(2R)-2-ethyl-2-methylhexanoate
PubChem CID86308625
Molecular FormulaC9H17O2-
Molecular Weight157.23 g/mol
Exact Mass157.12
IUPAC Name(2R)-2-ethyl-2-methylhexanoate
SMILESCCCC[C@@](C)(CC)C(=O)[O-]
InChIInChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1/t9-/m1/s1
InChIKeyLYIMSMCQBKXQDK-SECBINFHSA-M
XLogP1.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
silver 2-methyl-2-propylhexanoate
CID 175204967
2-hexyl-2-methylpentadecanoate
CID 57350898
calcium bis(2,2-diethylhexanoate)
CID 88636538
2-butyl-2-methylhexanoic acid
CID 15930803
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
cobalt(2+);bis(2-ethyl-2,5-dimethylhexanoate)
CID 22833328
N-tert-butyl-2-ethyl-2-methylhexanamide
CID 146411812
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
CID 164852725

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2-methylhexanoate?
The IUPAC name of (2R)-2-ethyl-2-methylhexanoate (CID 86308625) is (2R)-2-ethyl-2-methylhexanoate.
What is the SMILES notation for (2R)-2-ethyl-2-methylhexanoate?
The canonical SMILES for (2R)-2-ethyl-2-methylhexanoate is CCCC[C@@](C)(CC)C(=O)[O-].
What is the InChIKey of (2R)-2-ethyl-2-methylhexanoate?
The InChIKey is LYIMSMCQBKXQDK-SECBINFHSA-M. The full InChI is InChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-ethyl-2-methylhexanoate?
(2R)-2-ethyl-2-methylhexanoate has a molecular weight of 157.23 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-methylhexanoate is sourced from PubChem (CID 86308625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).