1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one

C14H22O2 — CID 67370018

IUPAC1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCC1=CC=CC1C(=O)CC(C)(C)C
InChIInChI=1S/C14H22O2/c1-14(2,3)10-13(15)12-7-5-6-11(12)8-9-16-4/h5-7,12H,8-10H2,1-4H3
InChIKeyWTGFMUBDWUANDB-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds5

About 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one

1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67370018) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67370018
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCC1=CC=CC1C(=O)CC(C)(C)C
InChIInChI=1S/C14H22O2/c1-14(2,3)10-13(15)12-7-5-6-11(12)8-9-16-4/h5-7,12H,8-10H2,1-4H3
InChIKeyWTGFMUBDWUANDB-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one (CID 67370018) is 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one is COCCC1=CC=CC1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WTGFMUBDWUANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2,3)10-13(15)12-7-5-6-11(12)8-9-16-4/h5-7,12H,8-10H2,1-4H3.
What are the key properties of 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).