ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate

C21H30O2 — CID 10380946

IUPACethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)CCC(Cc1ccc(C)cc1)=C1CCCCCC1
InChIInChI=1S/C21H30O2/c1-3-23-21(22)15-14-20(19-8-6-4-5-7-9-19)16-18-12-10-17(2)11-13-18/h10-13H,3-9,14-16H2,1-2H3
InChIKeyOOEVQIRDVHJKCJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.53
Rot. Bonds6

About ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate

ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate (PubChem CID 10380946) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
PubChem CID10380946
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)CCC(Cc1ccc(C)cc1)=C1CCCCCC1
InChIInChI=1S/C21H30O2/c1-3-23-21(22)15-14-20(19-8-6-4-5-7-9-19)16-18-12-10-17(2)11-13-18/h10-13H,3-9,14-16H2,1-2H3
InChIKeyOOEVQIRDVHJKCJ-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.53
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-cyclooctylidene-5-(4-methoxyphenyl)pentanoate
CID 10405245
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate
CID 10471732
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
1-(1-aminocyclobutyl)-2-(4-methylphenyl)ethanone
CID 116598490
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
CID 158022977
ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
CID 46202250
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate?
The IUPAC name of ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate (CID 10380946) is ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate?
The canonical SMILES for ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate is CCOC(=O)CCC(Cc1ccc(C)cc1)=C1CCCCCC1.
What is the InChIKey of ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate?
The InChIKey is OOEVQIRDVHJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-23-21(22)15-14-20(19-8-6-4-5-7-9-19)16-18-12-10-17(2)11-13-18/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate?
ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate has a molecular weight of 314.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 10380946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).