methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate

C14H16O4 — CID 129383428

IUPACmethyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
SMILESC=CC[C@H](C(=O)OC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H16O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h4,6-9,12H,1,5H2,2-3H3/t12-/m0/s1
InChIKeyMPVMGBGNOCQPSX-LBPRGKRZSA-N
MW248.28 g/mol
LogP2.31
Rot. Bonds5

About methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate

methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate (PubChem CID 129383428) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
PubChem CID129383428
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
SMILESC=CC[C@H](C(=O)OC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H16O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h4,6-9,12H,1,5H2,2-3H3/t12-/m0/s1
InChIKeyMPVMGBGNOCQPSX-LBPRGKRZSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.31
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

methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
CID 162514870
methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
CID 59280277
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate (CID 129383428) is methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate is C=CC[C@H](C(=O)OC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate?
The InChIKey is MPVMGBGNOCQPSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h4,6-9,12H,1,5H2,2-3H3/t12-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate?
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate has a molecular weight of 248.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate is sourced from PubChem (CID 129383428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).