14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one

C21H30O3 — CID 71417054

IUPAC14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
SMILESCC(=O)CCCCCCCCCCC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H30O3/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/h11,13-16H,2-10,12,17H2,1H3
InChIKeyXSCQBXUNBGFDEK-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.92
Rot. Bonds12

About 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one

14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one (PubChem CID 71417054) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one.

Molecular Properties

Compound Name14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
PubChem CID71417054
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
SMILESCC(=O)CCCCCCCCCCC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H30O3/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/h11,13-16H,2-10,12,17H2,1H3
InChIKeyXSCQBXUNBGFDEK-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.92
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

(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 6442405
(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
CID 6324843
3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
CID 10968306
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 585120
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one?
The IUPAC name of 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one (CID 71417054) is 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one.
What is the SMILES notation for 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one?
The canonical SMILES for 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one is CC(=O)CCCCCCCCCCC=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one?
The InChIKey is XSCQBXUNBGFDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/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/h11,13-16H,2-10,12,17H2,1H3.
What are the key properties of 14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one?
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one has a molecular weight of 330.47 g/mol, XLogP of 5.92, 12 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)tetradec-13-en-2-one is sourced from PubChem (CID 71417054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).