4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one

C17H28O3 — CID 10684176

IUPAC4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one
SMILESC[C@H](CCOC1CCCCO1)CC1=CC(C)(C)CC1=O
InChIInChI=1S/C17H28O3/c1-13(7-9-20-16-6-4-5-8-19-16)10-14-11-17(2,3)12-15(14)18/h11,13,16H,4-10,12H2,1-3H3/t13-,16?/m1/s1
InChIKeyPJLKYIQHJWFKGH-JBZHPUCOSA-N
MW280.41 g/mol
LogP3.87
Rot. Bonds6

About 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one

4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one (PubChem CID 10684176) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one
PubChem CID10684176
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one
SMILESC[C@H](CCOC1CCCCO1)CC1=CC(C)(C)CC1=O
InChIInChI=1S/C17H28O3/c1-13(7-9-20-16-6-4-5-8-19-16)10-14-11-17(2,3)12-15(14)18/h11,13,16H,4-10,12H2,1-3H3/t13-,16?/m1/s1
InChIKeyPJLKYIQHJWFKGH-JBZHPUCOSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one (CID 10684176) is 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one is C[C@H](CCOC1CCCCO1)CC1=CC(C)(C)CC1=O.
What is the InChIKey of 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one?
The InChIKey is PJLKYIQHJWFKGH-JBZHPUCOSA-N. The full InChI is InChI=1S/C17H28O3/c1-13(7-9-20-16-6-4-5-8-19-16)10-14-11-17(2,3)12-15(14)18/h11,13,16H,4-10,12H2,1-3H3/t13-,16?/m1/s1.
What are the key properties of 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one?
4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one is sourced from PubChem (CID 10684176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).