4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride

C14H17ClO4 — CID 67326647

IUPAC4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C14H16O4.ClH/c15-14(16)8-4-7-12-9-17-10-13(18-12)11-5-2-1-3-6-11;/h1-2,5,9-10H,3-4,6-8H2,(H,15,16);1H
InChIKeyWTQBIQJUZDUJQX-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.67
Rot. Bonds5

About 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride

4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride (PubChem CID 67326647) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride
PubChem CID67326647
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C14H16O4.ClH/c15-14(16)8-4-7-12-9-17-10-13(18-12)11-5-2-1-3-6-11;/h1-2,5,9-10H,3-4,6-8H2,(H,15,16);1H
InChIKeyWTQBIQJUZDUJQX-UHFFFAOYSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride?
The IUPAC name of 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride (CID 67326647) is 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride is Cl.O=C(O)CCCC1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride?
The InChIKey is WTQBIQJUZDUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4.ClH/c15-14(16)8-4-7-12-9-17-10-13(18-12)11-5-2-1-3-6-11;/h1-2,5,9-10H,3-4,6-8H2,(H,15,16);1H.
What are the key properties of 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride?
4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride has a molecular weight of 284.74 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 67326647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).