4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol

C13H20O3 — CID 71813775

IUPAC4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol
SMILESCC1(C)O[C@H]2C=CC=C(CCCCO)[C@H]2O1
InChIInChI=1S/C13H20O3/c1-13(2)15-11-8-5-7-10(12(11)16-13)6-3-4-9-14/h5,7-8,11-12,14H,3-4,6,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyZAHMCIIKMFQNMA-NWDGAFQWSA-N
MW224.30 g/mol
LogP2.17
Rot. Bonds4

About 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol

4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol (PubChem CID 71813775) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol
PubChem CID71813775
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol
SMILESCC1(C)O[C@H]2C=CC=C(CCCCO)[C@H]2O1
InChIInChI=1S/C13H20O3/c1-13(2)15-11-8-5-7-10(12(11)16-13)6-3-4-9-14/h5,7-8,11-12,14H,3-4,6,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyZAHMCIIKMFQNMA-NWDGAFQWSA-N
XLogP2.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol 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 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol?
The IUPAC name of 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol (CID 71813775) is 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol.
What is the SMILES notation for 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol?
The canonical SMILES for 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol is CC1(C)O[C@H]2C=CC=C(CCCCO)[C@H]2O1.
What is the InChIKey of 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol?
The InChIKey is ZAHMCIIKMFQNMA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2)15-11-8-5-7-10(12(11)16-13)6-3-4-9-14/h5,7-8,11-12,14H,3-4,6,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol?
4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol has a molecular weight of 224.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butan-1-ol is sourced from PubChem (CID 71813775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).