(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid

C14H15ClO4 — CID 83949874

IUPAC(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
SMILESCC/C(=C\CC(=O)O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H15ClO4/c1-2-9(3-4-14(16)17)10-7-12-13(8-11(10)15)19-6-5-18-12/h3,7-8H,2,4-6H2,1H3,(H,16,17)/b9-3+
InChIKeyDGFSDTDNRAKZEK-YCRREMRBSA-N
MW282.72 g/mol
LogP3.38
Rot. Bonds4

About (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid

(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid (PubChem CID 83949874) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
PubChem CID83949874
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
SMILESCC/C(=C\CC(=O)O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H15ClO4/c1-2-9(3-4-14(16)17)10-7-12-13(8-11(10)15)19-6-5-18-12/h3,7-8H,2,4-6H2,1H3,(H,16,17)/b9-3+
InChIKeyDGFSDTDNRAKZEK-YCRREMRBSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
CID 83957877
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-chlorophenyl)ethanone
CID 43340567
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dichlorophenyl)methanone
CID 7148513
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
CID 43463549
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
CID 62587037
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid?
The IUPAC name of (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid (CID 83949874) is (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid.
What is the SMILES notation for (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid?
The canonical SMILES for (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid is CC/C(=C\CC(=O)O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid?
The InChIKey is DGFSDTDNRAKZEK-YCRREMRBSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-2-9(3-4-14(16)17)10-7-12-13(8-11(10)15)19-6-5-18-12/h3,7-8H,2,4-6H2,1H3,(H,16,17)/b9-3+.
What are the key properties of (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid?
(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid has a molecular weight of 282.72 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid is sourced from PubChem (CID 83949874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).