ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate

C15H22O3 — CID 70890296

IUPACethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)C1=C(C)CCC=C1
InChIInChI=1S/C15H22O3/c1-4-18-15(17)10-13(16)9-12(3)14-8-6-5-7-11(14)2/h6,8,12H,4-5,7,9-10H2,1-3H3
InChIKeyCDJWIOOMEMJPPQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds6

About ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate

ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate (PubChem CID 70890296) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate
PubChem CID70890296
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(C)C1=C(C)CCC=C1
InChIInChI=1S/C15H22O3/c1-4-18-15(17)10-13(16)9-12(3)14-8-6-5-7-11(14)2/h6,8,12H,4-5,7,9-10H2,1-3H3
InChIKeyCDJWIOOMEMJPPQ-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methoxy-3-oxohexanoate
CID 58193892
ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
CID 157281866
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
ethyl 4-(cyclopenten-1-yl)-3-oxobutanoate
CID 154212044
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
ethyl 4-[2-[acetyl-(2-methylcyclohexa-1,3-diene-1-carbonyl)amino]ethoxy]-3-oxobutanoate
CID 143246674
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate
CID 87671900
ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate
CID 173255083

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate?
The IUPAC name of ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate (CID 70890296) is ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate.
What is the SMILES notation for ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate?
The canonical SMILES for ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate is CCOC(=O)CC(=O)CC(C)C1=C(C)CCC=C1.
What is the InChIKey of ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate?
The InChIKey is CDJWIOOMEMJPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-18-15(17)10-13(16)9-12(3)14-8-6-5-7-11(14)2/h6,8,12H,4-5,7,9-10H2,1-3H3.
What are the key properties of ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate?
ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate is sourced from PubChem (CID 70890296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).