4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol

C13H18O4 — CID 116861636

IUPAC4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol
SMILESCc1cc2c(cc1C(C)(O)CCCO)OCO2
InChIInChI=1S/C13H18O4/c1-9-6-11-12(17-8-16-11)7-10(9)13(2,15)4-3-5-14/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyUUTBNPHNHCRPQS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds4

About 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol

4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol (PubChem CID 116861636) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol.

Molecular Properties

Compound Name4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol
PubChem CID116861636
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol
SMILESCc1cc2c(cc1C(C)(O)CCCO)OCO2
InChIInChI=1S/C13H18O4/c1-9-6-11-12(17-8-16-11)7-10(9)13(2,15)4-3-5-14/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyUUTBNPHNHCRPQS-UHFFFAOYSA-N
XLogP1.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4,5-trimethylphenyl)pentane-1,4-diol
CID 116861582
1-(methylamino)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 82476704
N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 115262635
5-(1,1-difluoropropyl)-6-methyl-1,3-benzodioxole
CID 116841335
3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
CID 115134094
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387
3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol
CID 115134282
4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile
CID 116840956
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
4-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115162942
4-(methylamino)-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-ol
CID 116953026

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol?
The IUPAC name of 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol (CID 116861636) is 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol.
What is the SMILES notation for 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol?
The canonical SMILES for 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol is Cc1cc2c(cc1C(C)(O)CCCO)OCO2.
What is the InChIKey of 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol?
The InChIKey is UUTBNPHNHCRPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-6-11-12(17-8-16-11)7-10(9)13(2,15)4-3-5-14/h6-7,14-15H,3-5,8H2,1-2H3.
What are the key properties of 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol?
4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol has a molecular weight of 238.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol is sourced from PubChem (CID 116861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).