4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol

C16H26O3 — CID 67780181

IUPAC4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol
SMILESCC1(C)OC2C=CCC(O)(CC3CCCCC3)C2O1
InChIInChI=1S/C16H26O3/c1-15(2)18-13-9-6-10-16(17,14(13)19-15)11-12-7-4-3-5-8-12/h6,9,12-14,17H,3-5,7-8,10-11H2,1-2H3
InChIKeyITDPSHWGUHSQJS-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds2

About 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol

4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol (PubChem CID 67780181) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol
PubChem CID67780181
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol
SMILESCC1(C)OC2C=CCC(O)(CC3CCCCC3)C2O1
InChIInChI=1S/C16H26O3/c1-15(2)18-13-9-6-10-16(17,14(13)19-15)11-12-7-4-3-5-8-12/h6,9,12-14,17H,3-5,7-8,10-11H2,1-2H3
InChIKeyITDPSHWGUHSQJS-UHFFFAOYSA-N
XLogP3.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
The IUPAC name of 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol (CID 67780181) is 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol.
What is the SMILES notation for 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
The canonical SMILES for 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol is CC1(C)OC2C=CCC(O)(CC3CCCCC3)C2O1.
What is the InChIKey of 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
The InChIKey is ITDPSHWGUHSQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2)18-13-9-6-10-16(17,14(13)19-15)11-12-7-4-3-5-8-12/h6,9,12-14,17H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol has a molecular weight of 266.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-ol is sourced from PubChem (CID 67780181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).