ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate

C15H22O3 — CID 149163410

IUPACethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1C=CC=CC1(C)C(C)C
InChIInChI=1S/C15H22O3/c1-5-18-14(17)10-13(16)12-8-6-7-9-15(12,4)11(2)3/h6-9,11-12H,5,10H2,1-4H3
InChIKeyPLURZMFWFTUWHC-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.91
Rot. Bonds5

About ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate

ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate (PubChem CID 149163410) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate
PubChem CID149163410
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1C=CC=CC1(C)C(C)C
InChIInChI=1S/C15H22O3/c1-5-18-14(17)10-13(16)12-8-6-7-9-15(12,4)11(2)3/h6-9,11-12H,5,10H2,1-4H3
InChIKeyPLURZMFWFTUWHC-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate (CID 149163410) is ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1C=CC=CC1(C)C(C)C.
What is the InChIKey of ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate?
The InChIKey is PLURZMFWFTUWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-18-14(17)10-13(16)12-8-6-7-9-15(12,4)11(2)3/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate?
ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate has a molecular weight of 250.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 149163410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).