ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate

C20H28O3 — CID 88822776

IUPACethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(/C2=C/CCCCCC2)cc1
InChIInChI=1S/C20H28O3/c1-2-22-20(21)11-8-16-23-19-14-12-18(13-15-19)17-9-6-4-3-5-7-10-17/h9,12-15H,2-8,10-11,16H2,1H3/b17-9+
InChIKeyXIXVJBZBTWPVKT-RQZCQDPDSA-N
MW316.44 g/mol
LogP5.15
Rot. Bonds7

About ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate

ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate (PubChem CID 88822776) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
PubChem CID88822776
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(/C2=C/CCCCCC2)cc1
InChIInChI=1S/C20H28O3/c1-2-22-20(21)11-8-16-23-19-14-12-18(13-15-19)17-9-6-4-3-5-7-10-17/h9,12-15H,2-8,10-11,16H2,1H3/b17-9+
InChIKeyXIXVJBZBTWPVKT-RQZCQDPDSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
CID 54468546
ethyl 2-[4-(1,4-dioxacycloundec-8-en-8-yl)phenyl]acetate
CID 91232285
ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
CID 46202250
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
[4-(cyclohexen-1-yl)phenoxy]methylsilane
CID 160586501
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate (CID 88822776) is ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(/C2=C/CCCCCC2)cc1.
What is the InChIKey of ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate?
The InChIKey is XIXVJBZBTWPVKT-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-22-20(21)11-8-16-23-19-14-12-18(13-15-19)17-9-6-4-3-5-7-10-17/h9,12-15H,2-8,10-11,16H2,1H3/b17-9+.
What are the key properties of ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate?
ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate has a molecular weight of 316.44 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate is sourced from PubChem (CID 88822776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).