[(3R)-3-methoxybutyl] 3-chloropropanoate

C8H15ClO3 — CID 129359861

IUPAC[(3R)-3-methoxybutyl] 3-chloropropanoate
SMILESCO[C@H](C)CCOC(=O)CCCl
InChIInChI=1S/C8H15ClO3/c1-7(11-2)4-6-12-8(10)3-5-9/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyPUBWRORXIWRYBK-SSDOTTSWSA-N
MW194.66 g/mol
LogP1.58
Rot. Bonds6

About [(3R)-3-methoxybutyl] 3-chloropropanoate

[(3R)-3-methoxybutyl] 3-chloropropanoate (PubChem CID 129359861) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is [(3R)-3-methoxybutyl] 3-chloropropanoate.

Molecular Properties

Compound Name[(3R)-3-methoxybutyl] 3-chloropropanoate
PubChem CID129359861
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name[(3R)-3-methoxybutyl] 3-chloropropanoate
SMILESCO[C@H](C)CCOC(=O)CCCl
InChIInChI=1S/C8H15ClO3/c1-7(11-2)4-6-12-8(10)3-5-9/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyPUBWRORXIWRYBK-SSDOTTSWSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(3-methoxybutyl) pentanedioate
CID 91752160
[(3S)-3-methoxybutyl] propanoate
CID 102330926
3-methoxybutyl nonanoate
CID 91752113
bis(3-methoxybutyl) 2,2-dimethylpropanedioate
CID 101278725
3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate
CID 91446158
3-methoxybutoxy 3-methoxybutyl carbonate
CID 22901749
butyl 3-methoxybutyl carbonate
CID 87247600
3-methoxybutyl acetate;3-methoxypentyl acetate
CID 160531415
3-chlorobutyl butanoate
CID 11622436
hexyl 3-chloropropanoate
CID 522094
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
bis(3-methylbutyl) tetradecanedioate
CID 87116358

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methoxybutyl] 3-chloropropanoate?
The IUPAC name of [(3R)-3-methoxybutyl] 3-chloropropanoate (CID 129359861) is [(3R)-3-methoxybutyl] 3-chloropropanoate.
What is the SMILES notation for [(3R)-3-methoxybutyl] 3-chloropropanoate?
The canonical SMILES for [(3R)-3-methoxybutyl] 3-chloropropanoate is CO[C@H](C)CCOC(=O)CCCl.
What is the InChIKey of [(3R)-3-methoxybutyl] 3-chloropropanoate?
The InChIKey is PUBWRORXIWRYBK-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-7(11-2)4-6-12-8(10)3-5-9/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of [(3R)-3-methoxybutyl] 3-chloropropanoate?
[(3R)-3-methoxybutyl] 3-chloropropanoate has a molecular weight of 194.66 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methoxybutyl] 3-chloropropanoate is sourced from PubChem (CID 129359861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).