methyl (2S)-5-methyl-2-propan-2-ylhexanoate

C11H22O2 — CID 118199132

IUPACmethyl (2S)-5-methyl-2-propan-2-ylhexanoate
SMILESCOC(=O)[C@@H](CCC(C)C)C(C)C
InChIInChI=1S/C11H22O2/c1-8(2)6-7-10(9(3)4)11(12)13-5/h8-10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyIRYUOJPKIOJQPK-JTQLQIEISA-N
MW186.29 g/mol
LogP2.87
Rot. Bonds5

About methyl (2S)-5-methyl-2-propan-2-ylhexanoate

methyl (2S)-5-methyl-2-propan-2-ylhexanoate (PubChem CID 118199132) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl (2S)-5-methyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-5-methyl-2-propan-2-ylhexanoate
PubChem CID118199132
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl (2S)-5-methyl-2-propan-2-ylhexanoate
SMILESCOC(=O)[C@@H](CCC(C)C)C(C)C
InChIInChI=1S/C11H22O2/c1-8(2)6-7-10(9(3)4)11(12)13-5/h8-10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyIRYUOJPKIOJQPK-JTQLQIEISA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-propan-2-ylhexaneperoxoic acid
CID 175397623
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl 2-propan-2-yltetradecanoate
CID 118450856
16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
CID 175111700
(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
CID 158120107
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
CID 158301061
(3S)-3-methoxycarbonyl-4-methylpentanoate
CID 7021601
(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-methyl-2-propan-2-ylhexanoate?
The IUPAC name of methyl (2S)-5-methyl-2-propan-2-ylhexanoate (CID 118199132) is methyl (2S)-5-methyl-2-propan-2-ylhexanoate.
What is the SMILES notation for methyl (2S)-5-methyl-2-propan-2-ylhexanoate?
The canonical SMILES for methyl (2S)-5-methyl-2-propan-2-ylhexanoate is COC(=O)[C@@H](CCC(C)C)C(C)C.
What is the InChIKey of methyl (2S)-5-methyl-2-propan-2-ylhexanoate?
The InChIKey is IRYUOJPKIOJQPK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22O2/c1-8(2)6-7-10(9(3)4)11(12)13-5/h8-10H,6-7H2,1-5H3/t10-/m0/s1.
What are the key properties of methyl (2S)-5-methyl-2-propan-2-ylhexanoate?
methyl (2S)-5-methyl-2-propan-2-ylhexanoate has a molecular weight of 186.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-methyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 118199132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).