6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid

C15H20O4 — CID 118649631

IUPAC6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
SMILESCC1(C)Oc2ccc(CCCCCC(=O)O)cc2O1
InChIInChI=1S/C15H20O4/c1-15(2)18-12-9-8-11(10-13(12)19-15)6-4-3-5-7-14(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyNMYQNJXRMDGYAO-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.38
Rot. Bonds6

About 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid

6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid (PubChem CID 118649631) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
PubChem CID118649631
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
SMILESCC1(C)Oc2ccc(CCCCCC(=O)O)cc2O1
InChIInChI=1S/C15H20O4/c1-15(2)18-12-9-8-11(10-13(12)19-15)6-4-3-5-7-14(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyNMYQNJXRMDGYAO-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
CID 118649626
4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid
CID 54292977
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 102448955
10-(4-methylphenyl)decanoic acid
CID 54262490
5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentanoic acid
CID 10017002
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
O-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117298603
10-naphthalen-2-yldecanoic acid
CID 21478009
15-phenylpentadecanoic acid
CID 2737151
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl-trimethoxysilane
CID 170900368

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid?
The IUPAC name of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid (CID 118649631) is 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid.
What is the SMILES notation for 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid?
The canonical SMILES for 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid is CC1(C)Oc2ccc(CCCCCC(=O)O)cc2O1.
What is the InChIKey of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid?
The InChIKey is NMYQNJXRMDGYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2)18-12-9-8-11(10-13(12)19-15)6-4-3-5-7-14(16)17/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid?
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid is sourced from PubChem (CID 118649631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).