2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate

C14H18O4 — CID 156511955

IUPAC2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(C)COC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O4/c1-10(2)8-16-14(15)6-4-11-3-5-12-13(7-11)18-9-17-12/h3,5,7,10H,4,6,8-9H2,1-2H3
InChIKeyOAYFUALJJYYINH-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.55
Rot. Bonds5

About 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate

2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 156511955) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID156511955
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(C)COC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O4/c1-10(2)8-16-14(15)6-4-11-3-5-12-13(7-11)18-9-17-12/h3,5,7,10H,4,6,8-9H2,1-2H3
InChIKeyOAYFUALJJYYINH-UHFFFAOYSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 34314975
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 25291511
methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate
CID 54082190
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate (CID 156511955) is 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate is CC(C)COC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is OAYFUALJJYYINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)8-16-14(15)6-4-11-3-5-12-13(7-11)18-9-17-12/h3,5,7,10H,4,6,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate?
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 250.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 156511955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).