8-(1,3-benzodioxol-5-yl)octan-2-one

C15H20O3 — CID 529778

IUPAC8-(1,3-benzodioxol-5-yl)octan-2-one
SMILESCC(=O)CCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O3/c1-12(16)6-4-2-3-5-7-13-8-9-14-15(10-13)18-11-17-14/h8-10H,2-7,11H2,1H3
InChIKeyDBBLBCCPXKEKRW-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.50
Rot. Bonds7

About 8-(1,3-benzodioxol-5-yl)octan-2-one

8-(1,3-benzodioxol-5-yl)octan-2-one (PubChem CID 529778) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)octan-2-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)octan-2-one
PubChem CID529778
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name8-(1,3-benzodioxol-5-yl)octan-2-one
SMILESCC(=O)CCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O3/c1-12(16)6-4-2-3-5-7-13-8-9-14-15(10-13)18-11-17-14/h8-10H,2-7,11H2,1H3
InChIKeyDBBLBCCPXKEKRW-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
CID 22367118
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
(4S)-2-[7-(1,3-benzodioxol-5-yl)heptanoyl]-3,4-dihydroxycyclohex-2-en-1-one
CID 146116071
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)octan-2-one?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)octan-2-one (CID 529778) is 8-(1,3-benzodioxol-5-yl)octan-2-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)octan-2-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)octan-2-one is CC(=O)CCCCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)octan-2-one?
The InChIKey is DBBLBCCPXKEKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(16)6-4-2-3-5-7-13-8-9-14-15(10-13)18-11-17-14/h8-10H,2-7,11H2,1H3.
What are the key properties of 8-(1,3-benzodioxol-5-yl)octan-2-one?
8-(1,3-benzodioxol-5-yl)octan-2-one has a molecular weight of 248.32 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)octan-2-one is sourced from PubChem (CID 529778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).