cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate

C16H18O3 — CID 173461822

IUPACcyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
SMILESCOc1ccc(C=CC=CC(=O)OCC2CC2)cc1
InChIInChI=1S/C16H18O3/c1-18-15-10-8-13(9-11-15)4-2-3-5-16(17)19-12-14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3
InChIKeyPPEKBPUIANJRMW-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.22
Rot. Bonds6

About cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate

cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate (PubChem CID 173461822) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namecyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
PubChem CID173461822
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namecyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
SMILESCOc1ccc(C=CC=CC(=O)OCC2CC2)cc1
InChIInChI=1S/C16H18O3/c1-18-15-10-8-13(9-11-15)4-2-3-5-16(17)19-12-14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3
InChIKeyPPEKBPUIANJRMW-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.22
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

cyclopropylmethyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 173461452
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475595
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232790
(2,5-dioxopyrrolidin-1-yl) (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 146567329
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 163503491
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290202
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate?
The IUPAC name of cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate (CID 173461822) is cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate is COc1ccc(C=CC=CC(=O)OCC2CC2)cc1.
What is the InChIKey of cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate?
The InChIKey is PPEKBPUIANJRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-18-15-10-8-13(9-11-15)4-2-3-5-16(17)19-12-14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3.
What are the key properties of cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate?
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate has a molecular weight of 258.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 173461822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).