2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid

C12H12O7 — CID 170895488

IUPAC2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
SMILESCOc1cc(CC(C(=O)O)C(=O)O)cc2c1OCO2
InChIInChI=1S/C12H12O7/c1-17-8-3-6(2-7(11(13)14)12(15)16)4-9-10(8)19-5-18-9/h3-4,7H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyKRKQSPVYCCEGEI-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.75
Rot. Bonds5

About 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid

2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid (PubChem CID 170895488) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
PubChem CID170895488
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
SMILESCOc1cc(CC(C(=O)O)C(=O)O)cc2c1OCO2
InChIInChI=1S/C12H12O7/c1-17-8-3-6(2-7(11(13)14)12(15)16)4-9-10(8)19-5-18-9/h3-4,7H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyKRKQSPVYCCEGEI-UHFFFAOYSA-N
XLogP0.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol
CID 5491556
(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
CID 95167236
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
CID 51543861
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
CID 158241343
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid (CID 170895488) is 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid is COc1cc(CC(C(=O)O)C(=O)O)cc2c1OCO2.
What is the InChIKey of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid?
The InChIKey is KRKQSPVYCCEGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c1-17-8-3-6(2-7(11(13)14)12(15)16)4-9-10(8)19-5-18-9/h3-4,7H,2,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid?
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid has a molecular weight of 268.22 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid is sourced from PubChem (CID 170895488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).