3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one

C14H16O3 — CID 116538559

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one
SMILESCC1(c2ccc3c(c2)OCCO3)CCC(=O)C1
InChIInChI=1S/C14H16O3/c1-14(5-4-11(15)9-14)10-2-3-12-13(8-10)17-7-6-16-12/h2-3,8H,4-7,9H2,1H3
InChIKeyFCLDRYUUXQSMID-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.47
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one (PubChem CID 116538559) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one
PubChem CID116538559
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one
SMILESCC1(c2ccc3c(c2)OCCO3)CCC(=O)C1
InChIInChI=1S/C14H16O3/c1-14(5-4-11(15)9-14)10-2-3-12-13(8-10)17-7-6-16-12/h2-3,8H,4-7,9H2,1H3
InChIKeyFCLDRYUUXQSMID-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-naphthalen-2-ylcyclopentan-1-one
CID 116538503
4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one
CID 116538472
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
CID 66438053
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanol
CID 83690712
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one
CID 66108922
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylpyrrolidin-3-one
CID 117018076
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
CID 66106751
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one (CID 116538559) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one is CC1(c2ccc3c(c2)OCCO3)CCC(=O)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one?
The InChIKey is FCLDRYUUXQSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(5-4-11(15)9-14)10-2-3-12-13(8-10)17-7-6-16-12/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one is sourced from PubChem (CID 116538559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).