1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid

C14H16O4 — CID 65000121

IUPAC1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)CC(C(=O)O)(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H16O4/c1-13(2)6-14(7-13,12(15)16)9-3-4-10-11(5-9)18-8-17-10/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyCRXSKZODRRTMRI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.56
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid

1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid (PubChem CID 65000121) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
PubChem CID65000121
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)CC(C(=O)O)(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H16O4/c1-13(2)6-14(7-13,12(15)16)9-3-4-10-11(5-9)18-8-17-10/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyCRXSKZODRRTMRI-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017280
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
[1-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842630
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 59129454
4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride
CID 172994841
1-(4-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000749
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
CID 59197899
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-pyridin-4-ylethyl)cyclopropane-1-carboxamide
CID 113198851

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid (CID 65000121) is 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid is CC1(C)CC(C(=O)O)(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is CRXSKZODRRTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-13(2)6-14(7-13,12(15)16)9-3-4-10-11(5-9)18-8-17-10/h3-5H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65000121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).