methyl (3R)-3,7-dimethyl-6-oxooctanoate

C11H20O3 — CID 642280

IUPACmethyl (3R)-3,7-dimethyl-6-oxooctanoate
SMILESCOC(=O)C[C@H](C)CCC(=O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h8-9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyFSUJVRUIHAKTPK-SECBINFHSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds6

About methyl (3R)-3,7-dimethyl-6-oxooctanoate

methyl (3R)-3,7-dimethyl-6-oxooctanoate (PubChem CID 642280) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl (3R)-3,7-dimethyl-6-oxooctanoate.

Molecular Properties

Compound Namemethyl (3R)-3,7-dimethyl-6-oxooctanoate
PubChem CID642280
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl (3R)-3,7-dimethyl-6-oxooctanoate
SMILESCOC(=O)C[C@H](C)CCC(=O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h8-9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyFSUJVRUIHAKTPK-SECBINFHSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3,7-dimethyl-6-oxooctanoate?
The IUPAC name of methyl (3R)-3,7-dimethyl-6-oxooctanoate (CID 642280) is methyl (3R)-3,7-dimethyl-6-oxooctanoate.
What is the SMILES notation for methyl (3R)-3,7-dimethyl-6-oxooctanoate?
The canonical SMILES for methyl (3R)-3,7-dimethyl-6-oxooctanoate is COC(=O)C[C@H](C)CCC(=O)C(C)C.
What is the InChIKey of methyl (3R)-3,7-dimethyl-6-oxooctanoate?
The InChIKey is FSUJVRUIHAKTPK-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h8-9H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3,7-dimethyl-6-oxooctanoate?
methyl (3R)-3,7-dimethyl-6-oxooctanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3,7-dimethyl-6-oxooctanoate is sourced from PubChem (CID 642280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).