ethyl (3S)-3,5-dimethylhexanoate

C10H20O2 — CID 12830074

IUPACethyl (3S)-3,5-dimethylhexanoate
SMILESCCOC(=O)C[C@@H](C)CC(C)C
InChIInChI=1S/C10H20O2/c1-5-12-10(11)7-9(4)6-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyWIXAIZPLAKQUDB-VIFPVBQESA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds5

About ethyl (3S)-3,5-dimethylhexanoate

ethyl (3S)-3,5-dimethylhexanoate (PubChem CID 12830074) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl (3S)-3,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3,5-dimethylhexanoate
PubChem CID12830074
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl (3S)-3,5-dimethylhexanoate
SMILESCCOC(=O)C[C@@H](C)CC(C)C
InChIInChI=1S/C10H20O2/c1-5-12-10(11)7-9(4)6-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyWIXAIZPLAKQUDB-VIFPVBQESA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
ethyl 2-(3,5-dimethylhexanoylamino)propanoate
CID 71879687
ethyl 4-hydrazinyl-3-methylbutanoate
CID 24836086
diethyl 3-methylheptanedioate
CID 121008602
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3,5-dimethylhexanoate?
The IUPAC name of ethyl (3S)-3,5-dimethylhexanoate (CID 12830074) is ethyl (3S)-3,5-dimethylhexanoate.
What is the SMILES notation for ethyl (3S)-3,5-dimethylhexanoate?
The canonical SMILES for ethyl (3S)-3,5-dimethylhexanoate is CCOC(=O)C[C@@H](C)CC(C)C.
What is the InChIKey of ethyl (3S)-3,5-dimethylhexanoate?
The InChIKey is WIXAIZPLAKQUDB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20O2/c1-5-12-10(11)7-9(4)6-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3,5-dimethylhexanoate?
ethyl (3S)-3,5-dimethylhexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3,5-dimethylhexanoate is sourced from PubChem (CID 12830074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).