2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid

C12H14O4 — CID 117317862

IUPAC2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
SMILESCc1c(CC(=O)O)cc2c(c1C)OCCO2
InChIInChI=1S/C12H14O4/c1-7-8(2)12-10(15-3-4-16-12)5-9(7)6-11(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyHHKXAUKKCPZCED-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.70
Rot. Bonds2

About 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid

2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid (PubChem CID 117317862) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
PubChem CID117317862
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
SMILESCc1c(CC(=O)O)cc2c(c1C)OCCO2
InChIInChI=1S/C12H14O4/c1-7-8(2)12-10(15-3-4-16-12)5-9(7)6-11(13)14/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyHHKXAUKKCPZCED-UHFFFAOYSA-N
XLogP1.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetic acid
CID 117344307
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
O-[2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117319860
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
4-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117408323
1-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazine
CID 117410914
N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The IUPAC name of 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid (CID 117317862) is 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid.
What is the SMILES notation for 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The canonical SMILES for 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid is Cc1c(CC(=O)O)cc2c(c1C)OCCO2.
What is the InChIKey of 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The InChIKey is HHKXAUKKCPZCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-8(2)12-10(15-3-4-16-12)5-9(7)6-11(13)14/h5H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid is sourced from PubChem (CID 117317862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).