1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid

C16H20O4 — CID 117442503

IUPAC1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)COc2ccc(C3(C(=O)O)CCC3)cc2OC1
InChIInChI=1S/C16H20O4/c1-15(2)9-19-12-5-4-11(8-13(12)20-10-15)16(14(17)18)6-3-7-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyKRENFPDPLPHGOH-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.99
Rot. Bonds2

About 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid

1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid (PubChem CID 117442503) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
PubChem CID117442503
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)COc2ccc(C3(C(=O)O)CCC3)cc2OC1
InChIInChI=1S/C16H20O4/c1-15(2)9-19-12-5-4-11(8-13(12)20-10-15)16(14(17)18)6-3-7-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyKRENFPDPLPHGOH-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 59129454
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid
CID 117367867
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117438550
1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017280
1-(2,3-dihydro-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117367919
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carbohydrazide
CID 116844402
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid (CID 117442503) is 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid is CC1(C)COc2ccc(C3(C(=O)O)CCC3)cc2OC1.
What is the InChIKey of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid?
The InChIKey is KRENFPDPLPHGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(2)9-19-12-5-4-11(8-13(12)20-10-15)16(14(17)18)6-3-7-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid?
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117442503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).