(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol

C21H29ClO5 — CID 90986753

IUPAC(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
SMILESCC1(O)CC(O)C2OC(C)(C)OC2C1.Cc1ccc(/C=C/C(=O)Cl)cc1C
InChIInChI=1S/C11H11ClO.C10H18O4/c1-8-3-4-10(7-9(8)2)5-6-11(12)13;1-9(2)13-7-5-10(3,12)4-6(11)8(7)14-9/h3-7H,1-2H3;6-8,11-12H,4-5H2,1-3H3/b6-5+;
InChIKeyFYSQPWXKBRSFGT-IPZCTEOASA-N
MW396.91 g/mol
LogP3.49
Rot. Bonds2

About (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol

(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol (PubChem CID 90986753) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
PubChem CID90986753
Molecular FormulaC21H29ClO5
Molecular Weight396.91 g/mol
Exact Mass396.17
IUPAC Name(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
SMILESCC1(O)CC(O)C2OC(C)(C)OC2C1.Cc1ccc(/C=C/C(=O)Cl)cc1C
InChIInChI=1S/C11H11ClO.C10H18O4/c1-8-3-4-10(7-9(8)2)5-6-11(12)13;1-9(2)13-7-5-10(3,12)4-6(11)8(7)14-9/h3-7H,1-2H3;6-8,11-12H,4-5H2,1-3H3/b6-5+;
InChIKeyFYSQPWXKBRSFGT-IPZCTEOASA-N
XLogP3.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol (CID 90986753) is (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol is CC1(O)CC(O)C2OC(C)(C)OC2C1.Cc1ccc(/C=C/C(=O)Cl)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
The InChIKey is FYSQPWXKBRSFGT-IPZCTEOASA-N. The full InChI is InChI=1S/C11H11ClO.C10H18O4/c1-8-3-4-10(7-9(8)2)5-6-11(12)13;1-9(2)13-7-5-10(3,12)4-6(11)8(7)14-9/h3-7H,1-2H3;6-8,11-12H,4-5H2,1-3H3/b6-5+;.
What are the key properties of (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol has a molecular weight of 396.91 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol is sourced from PubChem (CID 90986753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).