methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate

C15H22F2O4 — CID 154869614

IUPACmethyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(COC(=O)CC(C)(C)CC(F)F)CC=CC1
InChIInChI=1S/C15H22F2O4/c1-14(2,8-11(16)17)9-12(18)21-10-15(13(19)20-3)6-4-5-7-15/h4-5,11H,6-10H2,1-3H3
InChIKeyPIKMPWKIJVWMMQ-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.11
Rot. Bonds7

About methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate

methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate (PubChem CID 154869614) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate
PubChem CID154869614
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Namemethyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(COC(=O)CC(C)(C)CC(F)F)CC=CC1
InChIInChI=1S/C15H22F2O4/c1-14(2,8-11(16)17)9-12(18)21-10-15(13(19)20-3)6-4-5-7-15/h4-5,11H,6-10H2,1-3H3
InChIKeyPIKMPWKIJVWMMQ-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate (CID 154869614) is methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate is COC(=O)C1(COC(=O)CC(C)(C)CC(F)F)CC=CC1.
What is the InChIKey of methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is PIKMPWKIJVWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-14(2,8-11(16)17)9-12(18)21-10-15(13(19)20-3)6-4-5-7-15/h4-5,11H,6-10H2,1-3H3.
What are the key properties of methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate?
methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5,5-difluoro-3,3-dimethylpentanoyl)oxymethyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 154869614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).