methyl 4-chloro-3-formyl-4-methylpentanoate

C8H13ClO3 — CID 13251516

IUPACmethyl 4-chloro-3-formyl-4-methylpentanoate
SMILESCOC(=O)CC(C=O)C(C)(C)Cl
InChIInChI=1S/C8H13ClO3/c1-8(2,9)6(5-10)4-7(11)12-3/h5-6H,4H2,1-3H3
InChIKeyGTGJLDSZUOHIEN-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.38
Rot. Bonds4

About methyl 4-chloro-3-formyl-4-methylpentanoate

methyl 4-chloro-3-formyl-4-methylpentanoate (PubChem CID 13251516) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is methyl 4-chloro-3-formyl-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-formyl-4-methylpentanoate
PubChem CID13251516
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Namemethyl 4-chloro-3-formyl-4-methylpentanoate
SMILESCOC(=O)CC(C=O)C(C)(C)Cl
InChIInChI=1S/C8H13ClO3/c1-8(2,9)6(5-10)4-7(11)12-3/h5-6H,4H2,1-3H3
InChIKeyGTGJLDSZUOHIEN-UHFFFAOYSA-N
XLogP1.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate
CID 13251517
methyl 3,3-dichloropropanoate
CID 522760
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
CID 166060598
methyl (4S)-4-formyl-5,5-dimethylhept-6-ynoate
CID 71411900
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
CID 71381340
methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
CID 97019409
CID 88705045
CID 88705045
bis(2-chloropropan-2-yl) propanedioate
CID 174722214
methyl 3,4-dimethylpentanoate
CID 554058

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-formyl-4-methylpentanoate?
The IUPAC name of methyl 4-chloro-3-formyl-4-methylpentanoate (CID 13251516) is methyl 4-chloro-3-formyl-4-methylpentanoate.
What is the SMILES notation for methyl 4-chloro-3-formyl-4-methylpentanoate?
The canonical SMILES for methyl 4-chloro-3-formyl-4-methylpentanoate is COC(=O)CC(C=O)C(C)(C)Cl.
What is the InChIKey of methyl 4-chloro-3-formyl-4-methylpentanoate?
The InChIKey is GTGJLDSZUOHIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-8(2,9)6(5-10)4-7(11)12-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 4-chloro-3-formyl-4-methylpentanoate?
methyl 4-chloro-3-formyl-4-methylpentanoate has a molecular weight of 192.64 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-formyl-4-methylpentanoate is sourced from PubChem (CID 13251516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).