methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate

C10H20O2 — CID 59686053

IUPACmethyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H20O2/c1-6-8(4)9(7(2)3)10(11)12-5/h7-9H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyUZEDUKLZDXCPIQ-IUCAKERBSA-N
MW172.27 g/mol
LogP2.48
Rot. Bonds4

About methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate

methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate (PubChem CID 59686053) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
PubChem CID59686053
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H20O2/c1-6-8(4)9(7(2)3)10(11)12-5/h7-9H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyUZEDUKLZDXCPIQ-IUCAKERBSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl 3-hydroxy-2-propan-2-ylheptanoate
CID 62397377
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
methyl (2R,3S)-3-(methoxycarbonylamino)-4-methyl-2-propan-2-ylpentanoate
CID 10634108

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate (CID 59686053) is methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate is CC[C@H](C)[C@@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate?
The InChIKey is UZEDUKLZDXCPIQ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-8(4)9(7(2)3)10(11)12-5/h7-9H,6H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate?
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate has a molecular weight of 172.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 59686053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).