4-(7-methoxy-1,3-benzodioxol-5-yl)butanal

C12H14O4 — CID 158241343

IUPAC4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
SMILESCOc1cc(CCCC=O)cc2c1OCO2
InChIInChI=1S/C12H14O4/c1-14-10-6-9(4-2-3-5-13)7-11-12(10)16-8-15-11/h5-7H,2-4,8H2,1H3
InChIKeyNUMNTEOICULFFV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.95
Rot. Bonds5

About 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal

4-(7-methoxy-1,3-benzodioxol-5-yl)butanal (PubChem CID 158241343) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal.

Molecular Properties

Compound Name4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
PubChem CID158241343
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
SMILESCOc1cc(CCCC=O)cc2c1OCO2
InChIInChI=1S/C12H14O4/c1-14-10-6-9(4-2-3-5-13)7-11-12(10)16-8-15-11/h5-7H,2-4,8H2,1H3
InChIKeyNUMNTEOICULFFV-UHFFFAOYSA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
CID 113480979
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
N'-[3-(dimethylamino)propyl]-N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylpropane-1,3-diamine
CID 3567719
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019
4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol
CID 172870628

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal?
The IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal (CID 158241343) is 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal.
What is the SMILES notation for 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal?
The canonical SMILES for 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal is COc1cc(CCCC=O)cc2c1OCO2.
What is the InChIKey of 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal?
The InChIKey is NUMNTEOICULFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-10-6-9(4-2-3-5-13)7-11-12(10)16-8-15-11/h5-7H,2-4,8H2,1H3.
What are the key properties of 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal?
4-(7-methoxy-1,3-benzodioxol-5-yl)butanal has a molecular weight of 222.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1,3-benzodioxol-5-yl)butanal is sourced from PubChem (CID 158241343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).