1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

C14H16O4 — CID 117373358

IUPAC1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(C2(C(=O)O)CC2)ccc2c1OCO2
InChIInChI=1S/C14H16O4/c1-8(2)11-9(14(5-6-14)13(15)16)3-4-10-12(11)18-7-17-10/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyJWWLHKBNUCAHJM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.65
Rot. Bonds3

About 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117373358) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117373358
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(C2(C(=O)O)CC2)ccc2c1OCO2
InChIInChI=1S/C14H16O4/c1-8(2)11-9(14(5-6-14)13(15)16)3-4-10-12(11)18-7-17-10/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyJWWLHKBNUCAHJM-UHFFFAOYSA-N
XLogP2.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117419709
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117495569
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
CID 117329355
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551
1-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84796229
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117318284
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (CID 117373358) is 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is CC(C)c1c(C2(C(=O)O)CC2)ccc2c1OCO2.
What is the InChIKey of 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is JWWLHKBNUCAHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(2)11-9(14(5-6-14)13(15)16)3-4-10-12(11)18-7-17-10/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117373358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).