ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate

C9H12O5 — CID 135038220

IUPACethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)OC1=C=O
InChIInChI=1S/C9H12O5/c1-4-12-8(11)7-6(5-10)13-9(2,3)14-7/h7H,4H2,1-3H3/t7-/m0/s1
InChIKeySWVZOFXCQOHGGA-ZETCQYMHSA-N
MW200.19 g/mol
LogP0.42
Rot. Bonds2

About ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate

ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate (PubChem CID 135038220) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
PubChem CID135038220
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)OC1=C=O
InChIInChI=1S/C9H12O5/c1-4-12-8(11)7-6(5-10)13-9(2,3)14-7/h7H,4H2,1-3H3/t7-/m0/s1
InChIKeySWVZOFXCQOHGGA-ZETCQYMHSA-N
XLogP0.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate
CID 155932139
Methyl 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10397529
Methyl 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11745333
(6aR)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 69405528
Methyl 5-(1-methoxyethenyl)-2-oxo-1,3-dioxolane-4-carboxylate
CID 117724164
(6aS)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 118596448
But-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate
CID 122643687
2,2-Dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
CID 141159888
methyl (4R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolane-4-carboxylate
CID 142218799
(4-acetyloxy-2-oxo-3H-furan-3-yl) acetate
CID 145831786

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate (CID 135038220) is ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@H]1OC(C)(C)OC1=C=O.
What is the InChIKey of ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate?
The InChIKey is SWVZOFXCQOHGGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-12-8(11)7-6(5-10)13-9(2,3)14-7/h7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate?
ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate has a molecular weight of 200.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 135038220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).