ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate

C16H18O5 — CID 146682240

IUPACethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)OC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C16H18O5/c1-4-19-15(18)16(11(2)3)20-13(14(17)21-16)10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-10-/t16-/m0/s1
InChIKeyNHFTWNDMIZQIAA-DDKJEQMHSA-N
MW290.31 g/mol
LogP2.52
Rot. Bonds4

About ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate

ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate (PubChem CID 146682240) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
PubChem CID146682240
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Nameethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)OC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C16H18O5/c1-4-19-15(18)16(11(2)3)20-13(14(17)21-16)10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-10-/t16-/m0/s1
InChIKeyNHFTWNDMIZQIAA-DDKJEQMHSA-N
XLogP2.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-Methoxystrobilurin A
CID 5275634
Guignardic acid
CID 11268495
Ethyl 5-cinnamylidene-2-methyl-4-oxofuran-3-carboxylate
CID 323986
[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate
CID 6442571
3,4-dimethoxy-6-[(E)-2-phenylethenyl]pyran-2-one
CID 101219427
Asarumin C
CID 6439256
methyl (3E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
CID 172815633
3,4-Dimethoxy-6-(2-phenylethenyl)pyran-2-one
CID 86210813
Methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 101219426
Phenguignardic acid methyl ester
CID 139584357
2'-Hydroxyethyl guignardate
CID 146682239

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The IUPAC name of ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate (CID 146682240) is ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate is CCOC(=O)[C@]1(C(C)C)OC(=O)/C(=C/c2ccccc2)O1.
What is the InChIKey of ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The InChIKey is NHFTWNDMIZQIAA-DDKJEQMHSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-19-15(18)16(11(2)3)20-13(14(17)21-16)10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-10-/t16-/m0/s1.
What are the key properties of ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 146682240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).