4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

C14H18O4 — CID 117379157

IUPAC4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCCc1c(CCCC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C14H18O4/c1-2-11-10(4-3-5-13(15)16)6-7-12-14(11)18-9-8-17-12/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyMQZDYTZEAVXYGJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds5

About 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (PubChem CID 117379157) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
PubChem CID117379157
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCCc1c(CCCC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C14H18O4/c1-2-11-10(4-3-5-13(15)16)6-7-12-14(11)18-9-8-17-12/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyMQZDYTZEAVXYGJ-UHFFFAOYSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117297595
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
2-(4-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117284510
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508
1-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117338688

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The IUPAC name of 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (CID 117379157) is 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.
What is the SMILES notation for 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The canonical SMILES for 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is CCc1c(CCCC(=O)O)ccc2c1OCCO2.
What is the InChIKey of 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The InChIKey is MQZDYTZEAVXYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-11-10(4-3-5-13(15)16)6-7-12-14(11)18-9-8-17-12/h6-7H,2-5,8-9H2,1H3,(H,15,16).
What are the key properties of 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is sourced from PubChem (CID 117379157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).