ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate

C22H32O2 — CID 10471732

IUPACethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)CCC(Cc1ccc(C)cc1)/C1=C/CCCCCC1
InChIInChI=1S/C22H32O2/c1-3-24-22(23)16-15-21(17-19-13-11-18(2)12-14-19)20-9-7-5-4-6-8-10-20/h9,11-14,21H,3-8,10,15-17H2,1-2H3/b20-9+
InChIKeyFRBGWHNBELHQAV-AWQFTUOYSA-N
MW328.50 g/mol
LogP5.78
Rot. Bonds7

About ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate

ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate (PubChem CID 10471732) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate
PubChem CID10471732
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Nameethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)CCC(Cc1ccc(C)cc1)/C1=C/CCCCCC1
InChIInChI=1S/C22H32O2/c1-3-24-22(23)16-15-21(17-19-13-11-18(2)12-14-19)20-9-7-5-4-6-8-10-20/h9,11-14,21H,3-8,10,15-17H2,1-2H3/b20-9+
InChIKeyFRBGWHNBELHQAV-AWQFTUOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(cyclohexen-1-yl)-5-phenylpentanoate
CID 10424123
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate
CID 154708974
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
1-(cyclohepten-1-yl)-3-(4-methylphenyl)propan-1-amine
CID 106657002
ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
CID 10380946
[1-(cyclohepten-1-yl)-3-(4-methylphenyl)propyl]hydrazine
CID 106650193
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
CID 88822776
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate?
The IUPAC name of ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate (CID 10471732) is ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate?
The canonical SMILES for ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate is CCOC(=O)CCC(Cc1ccc(C)cc1)/C1=C/CCCCCC1.
What is the InChIKey of ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate?
The InChIKey is FRBGWHNBELHQAV-AWQFTUOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-3-24-22(23)16-15-21(17-19-13-11-18(2)12-14-19)20-9-7-5-4-6-8-10-20/h9,11-14,21H,3-8,10,15-17H2,1-2H3/b20-9+.
What are the key properties of ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate?
ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate has a molecular weight of 328.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 10471732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).