methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate

C20H28O3 — CID 5372840

IUPACmethyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate
SMILESCCCCCCCCOc1ccc(/C=C\C=C\C(=O)OC)cc1
InChIInChI=1S/C20H28O3/c1-3-4-5-6-7-10-17-23-19-15-13-18(14-16-19)11-8-9-12-20(21)22-2/h8-9,11-16H,3-7,10,17H2,1-2H3/b11-8-,12-9+
InChIKeyGIOFWIKYXZMRKU-QABOREQESA-N
MW316.44 g/mol
LogP5.17
Rot. Bonds11

About methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate

methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate (PubChem CID 5372840) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate
PubChem CID5372840
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate
SMILESCCCCCCCCOc1ccc(/C=C\C=C\C(=O)OC)cc1
InChIInChI=1S/C20H28O3/c1-3-4-5-6-7-10-17-23-19-15-13-18(14-16-19)11-8-9-12-20(21)22-2/h8-9,11-16H,3-7,10,17H2,1-2H3/b11-8-,12-9+
InChIKeyGIOFWIKYXZMRKU-QABOREQESA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate with MolForge

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Related Compounds

methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate (CID 5372840) is methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate is CCCCCCCCOc1ccc(/C=C\C=C\C(=O)OC)cc1.
What is the InChIKey of methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate?
The InChIKey is GIOFWIKYXZMRKU-QABOREQESA-N. The full InChI is InChI=1S/C20H28O3/c1-3-4-5-6-7-10-17-23-19-15-13-18(14-16-19)11-8-9-12-20(21)22-2/h8-9,11-16H,3-7,10,17H2,1-2H3/b11-8-,12-9+.
What are the key properties of methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate?
methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate has a molecular weight of 316.44 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 5372840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).