5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole

C18H24O3 — CID 68812474

IUPAC5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole
SMILESCC1=C(OCc2ccc3c(c2)OCO3)CC(C(C)C)CC1
InChIInChI=1S/C18H24O3/c1-12(2)15-6-4-13(3)17(9-15)19-10-14-5-7-16-18(8-14)21-11-20-16/h5,7-8,12,15H,4,6,9-11H2,1-3H3
InChIKeyJCLOXPGPZYUZMC-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.66
Rot. Bonds4

About 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole

5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole (PubChem CID 68812474) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole
PubChem CID68812474
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole
SMILESCC1=C(OCc2ccc3c(c2)OCO3)CC(C(C)C)CC1
InChIInChI=1S/C18H24O3/c1-12(2)15-6-4-13(3)17(9-15)19-10-14-5-7-16-18(8-14)21-11-20-16/h5,7-8,12,15H,4,6,9-11H2,1-3H3
InChIKeyJCLOXPGPZYUZMC-UHFFFAOYSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole?
The IUPAC name of 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole (CID 68812474) is 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole is CC1=C(OCc2ccc3c(c2)OCO3)CC(C(C)C)CC1.
What is the InChIKey of 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole?
The InChIKey is JCLOXPGPZYUZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-12(2)15-6-4-13(3)17(9-15)19-10-14-5-7-16-18(8-14)21-11-20-16/h5,7-8,12,15H,4,6,9-11H2,1-3H3.
What are the key properties of 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole?
5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole has a molecular weight of 288.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole is sourced from PubChem (CID 68812474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).