(3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine

C21H24O2 — CID 10979775

IUPAC(3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine
SMILESCCCCC/C=C1\Oc2ccccc2OC1c1ccc(C)cc1
InChIInChI=1S/C21H24O2/c1-3-4-5-6-11-20-21(17-14-12-16(2)13-15-17)23-19-10-8-7-9-18(19)22-20/h7-15,21H,3-6H2,1-2H3/b20-11-
InChIKeyPXHUPRPNWYEWQZ-JAIQZWGSSA-N
MW308.42 g/mol
LogP5.97
Rot. Bonds5

About (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine

(3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine (PubChem CID 10979775) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine.

Molecular Properties

Compound Name(3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine
PubChem CID10979775
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine
SMILESCCCCC/C=C1\Oc2ccccc2OC1c1ccc(C)cc1
InChIInChI=1S/C21H24O2/c1-3-4-5-6-11-20-21(17-14-12-16(2)13-15-17)23-19-10-8-7-9-18(19)22-20/h7-15,21H,3-6H2,1-2H3/b20-11-
InChIKeyPXHUPRPNWYEWQZ-JAIQZWGSSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine?
The IUPAC name of (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine (CID 10979775) is (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine.
What is the SMILES notation for (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine?
The canonical SMILES for (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine is CCCCC/C=C1\Oc2ccccc2OC1c1ccc(C)cc1.
What is the InChIKey of (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine?
The InChIKey is PXHUPRPNWYEWQZ-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H24O2/c1-3-4-5-6-11-20-21(17-14-12-16(2)13-15-17)23-19-10-8-7-9-18(19)22-20/h7-15,21H,3-6H2,1-2H3/b20-11-.
What are the key properties of (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine?
(3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine has a molecular weight of 308.42 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-hexylidene-2-(4-methylphenyl)-1,4-benzodioxine is sourced from PubChem (CID 10979775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).