ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate

C14H22O3 — CID 15437664

IUPACethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
SMILESCCOC(=O)CCCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H22O3/c1-4-17-13(16)7-5-6-11-8-12(15)10-14(2,3)9-11/h8H,4-7,9-10H2,1-3H3
InChIKeyCRXMNZCUBFLOSQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds5

About ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate

ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate (PubChem CID 15437664) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
PubChem CID15437664
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
SMILESCCOC(=O)CCCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H22O3/c1-4-17-13(16)7-5-6-11-8-12(15)10-14(2,3)9-11/h8H,4-7,9-10H2,1-3H3
InChIKeyCRXMNZCUBFLOSQ-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
CID 10592951
ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
CID 5197333
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
diethyl hexanedioate
CID 160747628
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13149428
ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
CID 11447746
diethyl icosanedioate
CID 5058538
ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 160570493
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate?
The IUPAC name of ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate (CID 15437664) is ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate is CCOC(=O)CCCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate?
The InChIKey is CRXMNZCUBFLOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-13(16)7-5-6-11-8-12(15)10-14(2,3)9-11/h8H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate?
ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 15437664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).