tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate

C11H15ClO8 — CID 71381340

IUPACtetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
SMILESCOC(=O)CC(C(=O)OC)C(Cl)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H15ClO8/c1-17-7(13)5-6(8(14)18-2)11(12,9(15)19-3)10(16)20-4/h6H,5H2,1-4H3
InChIKeyRBVRVZZTNFARKT-UHFFFAOYSA-N
MW310.69 g/mol
LogP-0.34
Rot. Bonds6

About tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate

tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate (PubChem CID 71381340) has the molecular formula C11H15ClO8 and a molecular weight of 310.69 g/mol. Its IUPAC name is tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
PubChem CID71381340
Molecular FormulaC11H15ClO8
Molecular Weight310.69 g/mol
Exact Mass310.05
IUPAC Nametetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
SMILESCOC(=O)CC(C(=O)OC)C(Cl)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H15ClO8/c1-17-7(13)5-6(8(14)18-2)11(12,9(15)19-3)10(16)20-4/h6H,5H2,1-4H3
InChIKeyRBVRVZZTNFARKT-UHFFFAOYSA-N
XLogP-0.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3,3-dichloropropanoate
CID 522760
dimethyl 2-phosphanylbutanedioate
CID 57266092
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
CID 10691777
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
methyl 4-chloro-3-formyl-4-methylpentanoate
CID 13251516

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate?
The IUPAC name of tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate (CID 71381340) is tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate?
The canonical SMILES for tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate is COC(=O)CC(C(=O)OC)C(Cl)(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate?
The InChIKey is RBVRVZZTNFARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO8/c1-17-7(13)5-6(8(14)18-2)11(12,9(15)19-3)10(16)20-4/h6H,5H2,1-4H3.
What are the key properties of tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate?
tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate has a molecular weight of 310.69 g/mol, XLogP of -0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate is sourced from PubChem (CID 71381340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).