4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid

C14H18O4 — CID 117379156

IUPAC4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
SMILESCc1c(CCCC(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C14H18O4/c1-10-11(4-2-5-13(15)16)6-7-12-14(10)18-9-3-8-17-12/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyIRCKGUMESHMHHV-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.56
Rot. Bonds4

About 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid

4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid (PubChem CID 117379156) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
PubChem CID117379156
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
SMILESCc1c(CCCC(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C14H18O4/c1-10-11(4-2-5-13(15)16)6-7-12-14(10)18-9-3-8-17-12/h6-7H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyIRCKGUMESHMHHV-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
5-methyl-6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 126703124

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
The IUPAC name of 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid (CID 117379156) is 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid.
What is the SMILES notation for 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
The canonical SMILES for 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid is Cc1c(CCCC(=O)O)ccc2c1OCCCO2.
What is the InChIKey of 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
The InChIKey is IRCKGUMESHMHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-11(4-2-5-13(15)16)6-7-12-14(10)18-9-3-8-17-12/h6-7H,2-5,8-9H2,1H3,(H,15,16).
What are the key properties of 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid is sourced from PubChem (CID 117379156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).