ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate

C15H22O4 — CID 71813780

IUPACethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
SMILESCCOC(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H22O4/c1-4-17-13(16)10-6-8-11-7-5-9-12-14(11)19-15(2,3)18-12/h5,7,9,12,14H,4,6,8,10H2,1-3H3/t12-,14+/m0/s1
InChIKeyVOZAZUDFRVMVAM-GXTWGEPZSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate

ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate (PubChem CID 71813780) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
PubChem CID71813780
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
SMILESCCOC(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H22O4/c1-4-17-13(16)10-6-8-11-7-5-9-12-14(11)19-15(2,3)18-12/h5,7,9,12,14H,4,6,8,10H2,1-3H3/t12-,14+/m0/s1
InChIKeyVOZAZUDFRVMVAM-GXTWGEPZSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
The IUPAC name of ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate (CID 71813780) is ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate is CCOC(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
The InChIKey is VOZAZUDFRVMVAM-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-17-13(16)10-6-8-11-7-5-9-12-14(11)19-15(2,3)18-12/h5,7,9,12,14H,4,6,8,10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate has a molecular weight of 266.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate is sourced from PubChem (CID 71813780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).