benzyl (E)-4-methoxyhex-2-enoate

C14H18O3 — CID 138975829

IUPACbenzyl (E)-4-methoxyhex-2-enoate
SMILESCCC(/C=C/C(=O)OCc1ccccc1)OC
InChIInChI=1S/C14H18O3/c1-3-13(16-2)9-10-14(15)17-11-12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3/b10-9+
InChIKeyMPMVPISVPUNZDX-MDZDMXLPSA-N
MW234.29 g/mol
LogP2.71
Rot. Bonds6

About benzyl (E)-4-methoxyhex-2-enoate

benzyl (E)-4-methoxyhex-2-enoate (PubChem CID 138975829) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is benzyl (E)-4-methoxyhex-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-methoxyhex-2-enoate
PubChem CID138975829
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namebenzyl (E)-4-methoxyhex-2-enoate
SMILESCCC(/C=C/C(=O)OCc1ccccc1)OC
InChIInChI=1S/C14H18O3/c1-3-13(16-2)9-10-14(15)17-11-12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3/b10-9+
InChIKeyMPMVPISVPUNZDX-MDZDMXLPSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-but-2-enoate
CID 5356259
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl hex-2-enoate
CID 3828590
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
CID 122232290
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate
CID 10838031

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-methoxyhex-2-enoate?
The IUPAC name of benzyl (E)-4-methoxyhex-2-enoate (CID 138975829) is benzyl (E)-4-methoxyhex-2-enoate.
What is the SMILES notation for benzyl (E)-4-methoxyhex-2-enoate?
The canonical SMILES for benzyl (E)-4-methoxyhex-2-enoate is CCC(/C=C/C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl (E)-4-methoxyhex-2-enoate?
The InChIKey is MPMVPISVPUNZDX-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-13(16-2)9-10-14(15)17-11-12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3/b10-9+.
What are the key properties of benzyl (E)-4-methoxyhex-2-enoate?
benzyl (E)-4-methoxyhex-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-methoxyhex-2-enoate is sourced from PubChem (CID 138975829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).