methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate

C14H16O2 — CID 127264099

IUPACmethyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
SMILESCCc1cccc(/C=C/C=C/C(=O)OC)c1
InChIInChI=1S/C14H16O2/c1-3-12-8-6-9-13(11-12)7-4-5-10-14(15)16-2/h4-11H,3H2,1-2H3/b7-4+,10-5+
InChIKeyPQPFYOJJZVPEMR-HOZCHFDZSA-N
MW216.28 g/mol
LogP2.99
Rot. Bonds4

About methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate

methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate (PubChem CID 127264099) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
PubChem CID127264099
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namemethyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
SMILESCCc1cccc(/C=C/C=C/C(=O)OC)c1
InChIInChI=1S/C14H16O2/c1-3-12-8-6-9-13(11-12)7-4-5-10-14(15)16-2/h4-11H,3H2,1-2H3/b7-4+,10-5+
InChIKeyPQPFYOJJZVPEMR-HOZCHFDZSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
methyl (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate (CID 127264099) is methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate is CCc1cccc(/C=C/C=C/C(=O)OC)c1.
What is the InChIKey of methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate?
The InChIKey is PQPFYOJJZVPEMR-HOZCHFDZSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-12-8-6-9-13(11-12)7-4-5-10-14(15)16-2/h4-11H,3H2,1-2H3/b7-4+,10-5+.
What are the key properties of methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate?
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate has a molecular weight of 216.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate is sourced from PubChem (CID 127264099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).