ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate

C14H22O5 — CID 23257263

IUPACethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CC1(CC=O)COC(C)(C)O1
InChIInChI=1S/C14H22O5/c1-5-17-12(16)11(2)6-7-14(8-9-15)10-18-13(3,4)19-14/h6,9H,5,7-8,10H2,1-4H3/b11-6+
InChIKeyRXYIMKCMQPVRCX-IZZDOVSWSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds6

About ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate

ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate (PubChem CID 23257263) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
PubChem CID23257263
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CC1(CC=O)COC(C)(C)O1
InChIInChI=1S/C14H22O5/c1-5-17-12(16)11(2)6-7-14(8-9-15)10-18-13(3,4)19-14/h6,9H,5,7-8,10H2,1-4H3/b11-6+
InChIKeyRXYIMKCMQPVRCX-IZZDOVSWSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10514305
(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10680136
[(1S,5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 10882981
ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate
CID 10976813
methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate
CID 11053818
[(1S,5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-1-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 11089761
(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 11096781
methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate
CID 11207526
(4E)-4-[4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 21581909
ethyl (Z)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate
CID 24975682

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate (CID 23257263) is ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/CC1(CC=O)COC(C)(C)O1.
What is the InChIKey of ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The InChIKey is RXYIMKCMQPVRCX-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-17-12(16)11(2)6-7-14(8-9-15)10-18-13(3,4)19-14/h6,9H,5,7-8,10H2,1-4H3/b11-6+.
What are the key properties of ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 23257263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).