ethyl 6-propyl-1,3-benzodioxole-5-carboxylate

C13H16O4 — CID 91664941

IUPACethyl 6-propyl-1,3-benzodioxole-5-carboxylate
SMILESCCCc1cc2c(cc1C(=O)OCC)OCO2
InChIInChI=1S/C13H16O4/c1-3-5-9-6-11-12(17-8-16-11)7-10(9)13(14)15-4-2/h6-7H,3-5,8H2,1-2H3
InChIKeyCWBAAKLVQQXGMT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.54
Rot. Bonds4

About ethyl 6-propyl-1,3-benzodioxole-5-carboxylate

ethyl 6-propyl-1,3-benzodioxole-5-carboxylate (PubChem CID 91664941) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 6-propyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-propyl-1,3-benzodioxole-5-carboxylate
PubChem CID91664941
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 6-propyl-1,3-benzodioxole-5-carboxylate
SMILESCCCc1cc2c(cc1C(=O)OCC)OCO2
InChIInChI=1S/C13H16O4/c1-3-5-9-6-11-12(17-8-16-11)7-10(9)13(14)15-4-2/h6-7H,3-5,8H2,1-2H3
InChIKeyCWBAAKLVQQXGMT-UHFFFAOYSA-N
XLogP2.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
(6-propyl-1,3-benzodioxol-5-yl)methyl N-ethylcarbamate
CID 134094458
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
CID 67387984
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418988
ethyl 2-amino-3-propylbenzoate
CID 60835647
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934

Frequently Asked Questions

What is the IUPAC name of ethyl 6-propyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 6-propyl-1,3-benzodioxole-5-carboxylate (CID 91664941) is ethyl 6-propyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 6-propyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 6-propyl-1,3-benzodioxole-5-carboxylate is CCCc1cc2c(cc1C(=O)OCC)OCO2.
What is the InChIKey of ethyl 6-propyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is CWBAAKLVQQXGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-5-9-6-11-12(17-8-16-11)7-10(9)13(14)15-4-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 6-propyl-1,3-benzodioxole-5-carboxylate?
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-propyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 91664941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).