4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium

C15H22NdO3 — CID 150864934

IUPAC4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium
SMILESCCCCc1cc2c(c(CCCC)c1O)OCO2.[Nd]
InChIInChI=1S/C15H22O3.Nd/c1-3-5-7-11-9-13-15(18-10-17-13)12(14(11)16)8-6-4-2;/h9,16H,3-8,10H2,1-2H3;
InChIKeyVFNBYXYVXWNYNZ-UHFFFAOYSA-N
MW394.58 g/mol
LogP3.81
Rot. Bonds6

About 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium

4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium (PubChem CID 150864934) has the molecular formula C15H22NdO3 and a molecular weight of 394.58 g/mol. Its IUPAC name is 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium.

Molecular Properties

Compound Name4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium
PubChem CID150864934
Molecular FormulaC15H22NdO3
Molecular Weight394.58 g/mol
Exact Mass392.06
IUPAC Name4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium
SMILESCCCCc1cc2c(c(CCCC)c1O)OCO2.[Nd]
InChIInChI=1S/C15H22O3.Nd/c1-3-5-7-11-9-13-15(18-10-17-13)12(14(11)16)8-6-4-2;/h9,16H,3-8,10H2,1-2H3;
InChIKeyVFNBYXYVXWNYNZ-UHFFFAOYSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
2,4,6-tributyl-3-sulfanylphenol
CID 123276718
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
4,6-dibutyl-2,3-dihydro-1H-inden-5-ol
CID 154132660
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
4,6-dimethyl-1,3-benzodioxol-5-ol
CID 59638998
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748

Frequently Asked Questions

What is the IUPAC name of 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium?
The IUPAC name of 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium (CID 150864934) is 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium.
What is the SMILES notation for 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium?
The canonical SMILES for 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium is CCCCc1cc2c(c(CCCC)c1O)OCO2.[Nd].
What is the InChIKey of 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium?
The InChIKey is VFNBYXYVXWNYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.Nd/c1-3-5-7-11-9-13-15(18-10-17-13)12(14(11)16)8-6-4-2;/h9,16H,3-8,10H2,1-2H3;.
What are the key properties of 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium?
4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium has a molecular weight of 394.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium is sourced from PubChem (CID 150864934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).