(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid

C16H20O4 — CID 95479033

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid
SMILESCC(C)(C)C/C(=C/C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O4/c1-16(2,3)10-12(9-15(17)18)11-4-5-13-14(8-11)20-7-6-19-13/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,18)/b12-9-
InChIKeyYHFPHVKMUYGPBO-XFXZXTDPSA-N
MW276.33 g/mol
LogP3.36
Rot. Bonds3

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid (PubChem CID 95479033) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid
PubChem CID95479033
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid
SMILESCC(C)(C)C/C(=C/C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O4/c1-16(2,3)10-12(9-15(17)18)11-4-5-13-14(8-11)20-7-6-19-13/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,18)/b12-9-
InChIKeyYHFPHVKMUYGPBO-XFXZXTDPSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 6947542
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one
CID 116746759
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid?
The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid (CID 95479033) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid is CC(C)(C)C/C(=C/C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid?
The InChIKey is YHFPHVKMUYGPBO-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,3)10-12(9-15(17)18)11-4-5-13-14(8-11)20-7-6-19-13/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,18)/b12-9-.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 95479033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).