2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid

C16H20O4 — CID 81008996

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O4/c17-16(18)13-5-3-1-2-4-12(13)11-6-7-14-15(10-11)20-9-8-19-14/h6-7,10,12-13H,1-5,8-9H2,(H,17,18)
InChIKeyJRMNKTFDTTYYCC-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.21
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid (PubChem CID 81008996) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
PubChem CID81008996
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O4/c17-16(18)13-5-3-1-2-4-12(13)11-6-7-14-15(10-11)20-9-8-19-14/h6-7,10,12-13H,1-5,8-9H2,(H,17,18)
InChIKeyJRMNKTFDTTYYCC-UHFFFAOYSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182
(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 138684601
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
CID 95166968
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid (CID 81008996) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid?
The InChIKey is JRMNKTFDTTYYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-16(18)13-5-3-1-2-4-12(13)11-6-7-14-15(10-11)20-9-8-19-14/h6-7,10,12-13H,1-5,8-9H2,(H,17,18).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81008996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).