diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate

C16H29ClO5 — CID 122659951

IUPACdiethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC[C@@H](CCl)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C16H29ClO5/c1-7-20-13(18)16(6,14(19)21-8-2)10-9-12(11-17)22-15(3,4)5/h12H,7-11H2,1-6H3/t12-/m0/s1
InChIKeyDLIFYWXVUAXVCI-LBPRGKRZSA-N
MW336.86 g/mol
LogP3.32
Rot. Bonds9

About diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate

diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate (PubChem CID 122659951) has the molecular formula C16H29ClO5 and a molecular weight of 336.86 g/mol. Its IUPAC name is diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate
PubChem CID122659951
Molecular FormulaC16H29ClO5
Molecular Weight336.86 g/mol
Exact Mass336.17
IUPAC Namediethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC[C@@H](CCl)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C16H29ClO5/c1-7-20-13(18)16(6,14(19)21-8-2)10-9-12(11-17)22-15(3,4)5/h12H,7-11H2,1-6H3/t12-/m0/s1
InChIKeyDLIFYWXVUAXVCI-LBPRGKRZSA-N
XLogP3.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate
CID 122661396
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
CID 103972541
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
CID 167527614
diethyl 2-(2,2-diethoxyethyl)-2-methylpropanedioate
CID 12825638
CID 175973477
CID 175973477
ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate
CID 138654225
diethyl 2-chloro-2-(2-chloroethyl)propanedioate
CID 12521129
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate
CID 10539826

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate (CID 122659951) is diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate is CCOC(=O)C(C)(CC[C@@H](CCl)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate?
The InChIKey is DLIFYWXVUAXVCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29ClO5/c1-7-20-13(18)16(6,14(19)21-8-2)10-9-12(11-17)22-15(3,4)5/h12H,7-11H2,1-6H3/t12-/m0/s1.
What are the key properties of diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate?
diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate has a molecular weight of 336.86 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate is sourced from PubChem (CID 122659951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).