1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid

C16H20O4 — CID 95479036

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3c(c2)OCCCO3)CCCC1
InChIInChI=1S/C16H20O4/c17-15(18)16(6-1-2-7-16)11-12-4-5-13-14(10-12)20-9-3-8-19-13/h4-5,10H,1-3,6-9,11H2,(H,17,18)
InChIKeyOXFNNVKGJHGOKQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.04
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 95479036) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID95479036
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3c(c2)OCCCO3)CCCC1
InChIInChI=1S/C16H20O4/c17-15(18)16(6-1-2-7-16)11-12-4-5-13-14(10-12)20-9-3-8-19-13/h4-5,10H,1-3,6-9,11H2,(H,17,18)
InChIKeyOXFNNVKGJHGOKQ-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexane-1-carboxylic acid
CID 95479031
1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544014
1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 82300658
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopentane-1-carboxylic acid
CID 79426418
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)oxetan-3-yl]methanol
CID 116930311
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid (CID 95479036) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2ccc3c(c2)OCCCO3)CCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is OXFNNVKGJHGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(18)16(6-1-2-7-16)11-12-4-5-13-14(10-12)20-9-3-8-19-13/h4-5,10H,1-3,6-9,11H2,(H,17,18).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 95479036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).