ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C14H22O4 — CID 151575482

IUPACethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C(CC)C2OC(CC)OC2CC1
InChIInChI=1S/C14H22O4/c1-4-9-10(14(15)16-6-3)7-8-11-13(9)18-12(5-2)17-11/h11-13H,4-8H2,1-3H3
InChIKeyQFJCEWNEVWLVIF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 151575482) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID151575482
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C(CC)C2OC(CC)OC2CC1
InChIInChI=1S/C14H22O4/c1-4-9-10(14(15)16-6-3)7-8-11-13(9)18-12(5-2)17-11/h11-13H,4-8H2,1-3H3
InChIKeyQFJCEWNEVWLVIF-UHFFFAOYSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 139604554
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CID 71658179
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 2-amino-3-propan-2-yloxycyclopentene-1-carboxylate
CID 139604542
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CID 22026123
ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918317
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56614451
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
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diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate
CID 102419117
ethyl 6-methyl-2-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyran-5-carboxylate
CID 11043911
ethyl (5R)-4-amino-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 86336109

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 151575482) is ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCOC(=O)C1=C(CC)C2OC(CC)OC2CC1.
What is the InChIKey of ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is QFJCEWNEVWLVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-9-10(14(15)16-6-3)7-8-11-13(9)18-12(5-2)17-11/h11-13H,4-8H2,1-3H3.
What are the key properties of ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 151575482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).