diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate

C12H20O4 — CID 10561323

IUPACdiethyl (2S)-2-methyl-2-prop-2-enylbutanedioate
SMILESC=CC[C@@](C)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-12(4,11(14)16-7-3)9-10(13)15-6-2/h5H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyAOSJISDPAYTFRI-LBPRGKRZSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds7

About diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate

diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate (PubChem CID 10561323) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-methyl-2-prop-2-enylbutanedioate
PubChem CID10561323
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl (2S)-2-methyl-2-prop-2-enylbutanedioate
SMILESC=CC[C@@](C)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-12(4,11(14)16-7-3)9-10(13)15-6-2/h5H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyAOSJISDPAYTFRI-LBPRGKRZSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Diethyl 2-allyl-2-(2-oxoethyl)malonate
CID 389876
5-Hexenoic acid, 3-methyl-, ethyl ester
CID 10866583
Methyl-2-allyl-butanolide
CID 10898804
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Methyl 3,3-dimethylhex-5-enoate
CID 12676513
Ethyl 2,2-diethylpent-4-enoate
CID 12728705
Ethyl 3,3-dimethylhex-5-enoate
CID 13119653
Butanedioic acid, 2-(2-propen-1-yl)-, 1,4-dimethyl ester
CID 13194780
Ethyl 3-tert-butylhex-5-enoate
CID 13618228
Ethyl 3-ethyl-3-methylpent-4-enoate
CID 20066183

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate?
The IUPAC name of diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate (CID 10561323) is diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate.
What is the SMILES notation for diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate?
The canonical SMILES for diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate is C=CC[C@@](C)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate?
The InChIKey is AOSJISDPAYTFRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-12(4,11(14)16-7-3)9-10(13)15-6-2/h5H,1,6-9H2,2-4H3/t12-/m0/s1.
What are the key properties of diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate?
diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate is sourced from PubChem (CID 10561323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).