methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate

C13H14O3 — CID 102389358

IUPACmethyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate
SMILESC=C/C=C(/C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C13H14O3/c1-4-6-12(13(14)16-3)10-7-5-8-11(9-10)15-2/h4-9H,1H2,2-3H3/b12-6+
InChIKeyXMEPOTWYVCMQKB-WUXMJOGZSA-N
MW218.25 g/mol
LogP2.44
Rot. Bonds4

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

methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate (PubChem CID 102389358) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate
PubChem CID102389358
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate
SMILESC=C/C=C(/C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C13H14O3/c1-4-6-12(13(14)16-3)10-7-5-8-11(9-10)15-2/h4-9H,1H2,2-3H3/b12-6+
InChIKeyXMEPOTWYVCMQKB-WUXMJOGZSA-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 ≤ 500218.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-phenylpenta-2,4-dienoate
CID 102389363
4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
CID 70412784
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
2-chloro-1-(3-methoxyphenyl)prop-2-en-1-one
CID 23624440
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
N-[2-(3-methoxyphenyl)-2-oxoethyl]formamide
CID 87584613
5-(3-methoxyphenyl)hex-5-en-3-one
CID 143913597
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
1-(1-iodoethenyl)-3-methoxybenzene
CID 102579416

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate (CID 102389358) is methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate is C=C/C=C(/C(=O)OC)c1cccc(OC)c1.
What is the InChIKey of methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate?
The InChIKey is XMEPOTWYVCMQKB-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-6-12(13(14)16-3)10-7-5-8-11(9-10)15-2/h4-9H,1H2,2-3H3/b12-6+.
What are the key properties of methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate?
methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate has a molecular weight of 218.25 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 methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 102389358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).