1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol

C16H22O3 — CID 64738404

IUPAC1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol
SMILESCC1CCC(C(O)c2ccc3c(c2)OCO3)CC1C
InChIInChI=1S/C16H22O3/c1-10-3-4-12(7-11(10)2)16(17)13-5-6-14-15(8-13)19-9-18-14/h5-6,8,10-12,16-17H,3-4,7,9H2,1-2H3
InChIKeyMCQYUFVXRXKFJN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.52
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol

1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol (PubChem CID 64738404) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol
PubChem CID64738404
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol
SMILESCC1CCC(C(O)c2ccc3c(c2)OCO3)CC1C
InChIInChI=1S/C16H22O3/c1-10-3-4-12(7-11(10)2)16(17)13-5-6-14-15(8-13)19-9-18-14/h5-6,8,10-12,16-17H,3-4,7,9H2,1-2H3
InChIKeyMCQYUFVXRXKFJN-UHFFFAOYSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 104989112
(3,4-dimethylcyclohexyl)-phenylmethanol
CID 64740008
[2,3-dihydro-1,4-benzodioxin-6-yl-(3,4-dimethylcyclohexyl)methyl]hydrazine
CID 105312385
(3,5-dichlorophenyl)-(3,4-dimethylcyclohexyl)methanol
CID 64739213
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol
CID 116957005
3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile
CID 113318860
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol (CID 64738404) is 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol is CC1CCC(C(O)c2ccc3c(c2)OCO3)CC1C.
What is the InChIKey of 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol?
The InChIKey is MCQYUFVXRXKFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-3-4-12(7-11(10)2)16(17)13-5-6-14-15(8-13)19-9-18-14/h5-6,8,10-12,16-17H,3-4,7,9H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol?
1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol has a molecular weight of 262.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol is sourced from PubChem (CID 64738404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).