ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate

C17H22O4 — CID 71413805

IUPACethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate
SMILESCCOC(=O)CCC=Cc1cc(C)c(OC(C)=O)c(C)c1
InChIInChI=1S/C17H22O4/c1-5-20-16(19)9-7-6-8-15-10-12(2)17(13(3)11-15)21-14(4)18/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyJXYZCTCWCUCEPU-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.59
Rot. Bonds6

About ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate

ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate (PubChem CID 71413805) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate
PubChem CID71413805
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate
SMILESCCOC(=O)CCC=Cc1cc(C)c(OC(C)=O)c(C)c1
InChIInChI=1S/C17H22O4/c1-5-20-16(19)9-7-6-8-15-10-12(2)17(13(3)11-15)21-14(4)18/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyJXYZCTCWCUCEPU-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-hydroxy-3,5-dimethylphenyl)pent-4-enoate
CID 71413804
(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 22134835
[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
CID 130281315
ethyl (E)-5-(2,3-dihydroxy-4-methylphenyl)pent-4-enoate
CID 176649613
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
ethyl (E)-8-naphthalen-2-yl-4-oxooct-7-enoate
CID 73056724
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
ethyl tetradeca-4,8,12-trienoate
CID 141176666

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate?
The IUPAC name of ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate (CID 71413805) is ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate.
What is the SMILES notation for ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate?
The canonical SMILES for ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate is CCOC(=O)CCC=Cc1cc(C)c(OC(C)=O)c(C)c1.
What is the InChIKey of ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate?
The InChIKey is JXYZCTCWCUCEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-20-16(19)9-7-6-8-15-10-12(2)17(13(3)11-15)21-14(4)18/h6,8,10-11H,5,7,9H2,1-4H3.
What are the key properties of ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate?
ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate is sourced from PubChem (CID 71413805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).