5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole

C21H28O3 — CID 42639525

IUPAC5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole
SMILESCOc1c(/C=C2\C(C)=CCCC2(C)C)cc2c(c1C(C)C)OCO2
InChIInChI=1S/C21H28O3/c1-13(2)18-19(22-6)15(11-17-20(18)24-12-23-17)10-16-14(3)8-7-9-21(16,4)5/h8,10-11,13H,7,9,12H2,1-6H3/b16-10+
InChIKeyXLTAPELOSKQRNW-MHWRWJLKSA-N
MW328.45 g/mol
LogP5.70
Rot. Bonds3

About 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole

5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole (PubChem CID 42639525) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole
PubChem CID42639525
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole
SMILESCOc1c(/C=C2\C(C)=CCCC2(C)C)cc2c(c1C(C)C)OCO2
InChIInChI=1S/C21H28O3/c1-13(2)18-19(22-6)15(11-17-20(18)24-12-23-17)10-16-14(3)8-7-9-21(16,4)5/h8,10-11,13H,7,9,12H2,1-6H3/b16-10+
InChIKeyXLTAPELOSKQRNW-MHWRWJLKSA-N
XLogP5.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole?
The IUPAC name of 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole (CID 42639525) is 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole is COc1c(/C=C2\C(C)=CCCC2(C)C)cc2c(c1C(C)C)OCO2.
What is the InChIKey of 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole?
The InChIKey is XLTAPELOSKQRNW-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(2)18-19(22-6)15(11-17-20(18)24-12-23-17)10-16-14(3)8-7-9-21(16,4)5/h8,10-11,13H,7,9,12H2,1-6H3/b16-10+.
What are the key properties of 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole?
5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole has a molecular weight of 328.45 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-propan-2-yl-6-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzodioxole is sourced from PubChem (CID 42639525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).