7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid

C16H22O4 — CID 118649626

IUPAC7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
SMILESCC1(C)Oc2ccc(CCCCCCC(=O)O)cc2O1
InChIInChI=1S/C16H22O4/c1-16(2)19-13-10-9-12(11-14(13)20-16)7-5-3-4-6-8-15(17)18/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyGMYNTZRLSAQQMX-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.77
Rot. Bonds7

About 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid

7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid (PubChem CID 118649626) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
PubChem CID118649626
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
SMILESCC1(C)Oc2ccc(CCCCCCC(=O)O)cc2O1
InChIInChI=1S/C16H22O4/c1-16(2)19-13-10-9-12(11-14(13)20-16)7-5-3-4-6-8-15(17)18/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyGMYNTZRLSAQQMX-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.77
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

6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
CID 118649631
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 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid?
The IUPAC name of 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid (CID 118649626) is 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid.
What is the SMILES notation for 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid?
The canonical SMILES for 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid is CC1(C)Oc2ccc(CCCCCCC(=O)O)cc2O1.
What is the InChIKey of 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid?
The InChIKey is GMYNTZRLSAQQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2)19-13-10-9-12(11-14(13)20-16)7-5-3-4-6-8-15(17)18/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid?
7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid is sourced from PubChem (CID 118649626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).