methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate

C14H16O5 — CID 116923633

IUPACmethyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
SMILESCCC(C(=O)OC)C(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H16O5/c1-4-9(14(16)17-3)13(15)10-6-12-11(5-8(10)2)18-7-19-12/h5-6,9H,4,7H2,1-3H3
InChIKeyOQYJCILUUVYXSU-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate

methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate (PubChem CID 116923633) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
PubChem CID116923633
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
SMILESCCC(C(=O)OC)C(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H16O5/c1-4-9(14(16)17-3)13(15)10-6-12-11(5-8(10)2)18-7-19-12/h5-6,9H,4,7H2,1-3H3
InChIKeyOQYJCILUUVYXSU-UHFFFAOYSA-N
XLogP2.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
methyl 2-(2,3,4-trimethylbenzoyl)butanoate
CID 116923635
1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone
CID 116916687
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
CID 116923588
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116922646
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
CID 116930667

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate?
The IUPAC name of methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate (CID 116923633) is methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate.
What is the SMILES notation for methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate?
The canonical SMILES for methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate is CCC(C(=O)OC)C(=O)c1cc2c(cc1C)OCO2.
What is the InChIKey of methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate?
The InChIKey is OQYJCILUUVYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-9(14(16)17-3)13(15)10-6-12-11(5-8(10)2)18-7-19-12/h5-6,9H,4,7H2,1-3H3.
What are the key properties of methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate?
methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate has a molecular weight of 264.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate is sourced from PubChem (CID 116923633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).