benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate

C13H14O3 — CID 11790709

IUPACbenzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate
SMILESCO[13C](C)=[13C]=CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14O3/c1-11(15-2)8-9-13(14)16-10-12-6-4-3-5-7-12/h3-7,9H,10H2,1-2H3/i8+1,11+1
InChIKeyJZJWFNYUMDLNTE-GMSVTMRDSA-N
MW220.24 g/mol
LogP2.44
Rot. Bonds4

About benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate

benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate (PubChem CID 11790709) has the molecular formula C13H14O3 and a molecular weight of 220.24 g/mol. Its IUPAC name is benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate.

Molecular Properties

Compound Namebenzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate
PubChem CID11790709
Molecular FormulaC13H14O3
Molecular Weight220.24 g/mol
Exact Mass220.10
IUPAC Namebenzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate
SMILESCO[13C](C)=[13C]=CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14O3/c1-11(15-2)8-9-13(14)16-10-12-6-4-3-5-7-12/h3-7,9H,10H2,1-2H3/i8+1,11+1
InChIKeyJZJWFNYUMDLNTE-GMSVTMRDSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[tert-butyl(dimethyl)silyl]oxypenta-2,3-dienoate
CID 134877348
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
methyl 4-methyl-5-phenylpenta-2,3-dienoate
CID 134919344
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl acetate
CID 8785
benzyl (E)-but-2-enoate
CID 5356259
benzyl 3-methylpent-2-enoate
CID 123956810
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate?
The IUPAC name of benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate (CID 11790709) is benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate.
What is the SMILES notation for benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate?
The canonical SMILES for benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate is CO[13C](C)=[13C]=CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate?
The InChIKey is JZJWFNYUMDLNTE-GMSVTMRDSA-N. The full InChI is InChI=1S/C13H14O3/c1-11(15-2)8-9-13(14)16-10-12-6-4-3-5-7-12/h3-7,9H,10H2,1-2H3/i8+1,11+1.
What are the key properties of benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate?
benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate has a molecular weight of 220.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methoxy(3,4-13C2)penta-2,3-dienoate is sourced from PubChem (CID 11790709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).