5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid

C14H18O4 — CID 79729013

IUPAC5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)C(C)C(=O)O
InChIInChI=1S/C14H18O4/c1-9(10(2)14(15)16)3-4-11-5-6-12-13(7-11)18-8-17-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyJHCMGYYKRDIOKQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.70
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid

5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid (PubChem CID 79729013) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
PubChem CID79729013
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)C(C)C(=O)O
InChIInChI=1S/C14H18O4/c1-9(10(2)14(15)16)3-4-11-5-6-12-13(7-11)18-8-17-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyJHCMGYYKRDIOKQ-UHFFFAOYSA-N
XLogP2.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid
CID 131886135
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid (CID 79729013) is 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid is CC(CCc1ccc2c(c1)OCO2)C(C)C(=O)O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid?
The InChIKey is JHCMGYYKRDIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(10(2)14(15)16)3-4-11-5-6-12-13(7-11)18-8-17-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid?
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid is sourced from PubChem (CID 79729013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).