14-(1,3-benzodioxol-5-yl)tetradecan-2-one

C21H32O3 — CID 11325048

IUPAC14-(1,3-benzodioxol-5-yl)tetradecan-2-one
SMILESCC(=O)CCCCCCCCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H32O3/c1-18(22)12-10-8-6-4-2-3-5-7-9-11-13-19-14-15-20-21(16-19)24-17-23-20/h14-16H,2-13,17H2,1H3
InChIKeyWESJGASUMOLVBD-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.84
Rot. Bonds13

About 14-(1,3-benzodioxol-5-yl)tetradecan-2-one

14-(1,3-benzodioxol-5-yl)tetradecan-2-one (PubChem CID 11325048) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 14-(1,3-benzodioxol-5-yl)tetradecan-2-one.

Molecular Properties

Compound Name14-(1,3-benzodioxol-5-yl)tetradecan-2-one
PubChem CID11325048
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name14-(1,3-benzodioxol-5-yl)tetradecan-2-one
SMILESCC(=O)CCCCCCCCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H32O3/c1-18(22)12-10-8-6-4-2-3-5-7-9-11-13-19-14-15-20-21(16-19)24-17-23-20/h14-16H,2-13,17H2,1H3
InChIKeyWESJGASUMOLVBD-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.84
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

8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
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 14-(1,3-benzodioxol-5-yl)tetradecan-2-one?
The IUPAC name of 14-(1,3-benzodioxol-5-yl)tetradecan-2-one (CID 11325048) is 14-(1,3-benzodioxol-5-yl)tetradecan-2-one.
What is the SMILES notation for 14-(1,3-benzodioxol-5-yl)tetradecan-2-one?
The canonical SMILES for 14-(1,3-benzodioxol-5-yl)tetradecan-2-one is CC(=O)CCCCCCCCCCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 14-(1,3-benzodioxol-5-yl)tetradecan-2-one?
The InChIKey is WESJGASUMOLVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-18(22)12-10-8-6-4-2-3-5-7-9-11-13-19-14-15-20-21(16-19)24-17-23-20/h14-16H,2-13,17H2,1H3.
What are the key properties of 14-(1,3-benzodioxol-5-yl)tetradecan-2-one?
14-(1,3-benzodioxol-5-yl)tetradecan-2-one has a molecular weight of 332.48 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1,3-benzodioxol-5-yl)tetradecan-2-one is sourced from PubChem (CID 11325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).