ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate

C15H20O4 — CID 101434094

IUPACethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate
SMILESCCOC(=O)C1=C(OC(C)=O)C(C)=C2CCCCC21
InChIInChI=1S/C15H20O4/c1-4-18-15(17)13-12-8-6-5-7-11(12)9(2)14(13)19-10(3)16/h12H,4-8H2,1-3H3
InChIKeyPQEXLKXVQDZNEU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate

ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate (PubChem CID 101434094) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate
PubChem CID101434094
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate
SMILESCCOC(=O)C1=C(OC(C)=O)C(C)=C2CCCCC21
InChIInChI=1S/C15H20O4/c1-4-18-15(17)13-12-8-6-5-7-11(12)9(2)14(13)19-10(3)16/h12H,4-8H2,1-3H3
InChIKeyPQEXLKXVQDZNEU-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 528332
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
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CID 71451880
Methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11148504
Ethyl 2-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
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Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
3-Cyclohexyl-4-methylfuran-2,5-dione
CID 53752761
4-Ethoxy-6,7,8,9,9a,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 359542
diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
CID 10016073
(3z)-4,5,6,7-Tetrahydro-5-methyl-3-pentylideneisobenzofuran-1(3h)-one
CID 129868703
Diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
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Ethyl 2-cyclohexylcyclohexene-1-carboxylate
CID 134967217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
The IUPAC name of ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate (CID 101434094) is ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate.
What is the SMILES notation for ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
The canonical SMILES for ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate is CCOC(=O)C1=C(OC(C)=O)C(C)=C2CCCCC21.
What is the InChIKey of ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
The InChIKey is PQEXLKXVQDZNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-18-15(17)13-12-8-6-5-7-11(12)9(2)14(13)19-10(3)16/h12H,4-8H2,1-3H3.
What are the key properties of ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-methyl-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate is sourced from PubChem (CID 101434094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).