ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate

C15H18O4 — CID 15642660

IUPACethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
SMILESCCOC(=O)c1ccc(OC)c(=O)c2c1CCCC2
InChIInChI=1S/C15H18O4/c1-3-19-15(17)12-8-9-13(18-2)14(16)11-7-5-4-6-10(11)12/h8-9H,3-7H2,1-2H3
InChIKeyZYWCEXDOSIXNBM-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.11
Rot. Bonds3

About ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate

ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate (PubChem CID 15642660) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
PubChem CID15642660
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
SMILESCCOC(=O)c1ccc(OC)c(=O)c2c1CCCC2
InChIInChI=1S/C15H18O4/c1-3-19-15(17)12-8-9-13(18-2)14(16)11-7-5-4-6-10(11)12/h8-9H,3-7H2,1-2H3
InChIKeyZYWCEXDOSIXNBM-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

APE1/Ref-1 Redox Inhibitor APX3330
CID 6439397
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Icosanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089182
Octadecanoic acid 5-isobutyryloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089185
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
CID 11348680
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
Xylapyrone A
CID 139586621
Acetic acid 4-acetoxy-3,6-dioxo-5-undecyl-cyclohexa-1,4-dienyl ester
CID 4646381

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate?
The IUPAC name of ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate (CID 15642660) is ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate?
The canonical SMILES for ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate is CCOC(=O)c1ccc(OC)c(=O)c2c1CCCC2.
What is the InChIKey of ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate?
The InChIKey is ZYWCEXDOSIXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-15(17)12-8-9-13(18-2)14(16)11-7-5-4-6-10(11)12/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate?
ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate is sourced from PubChem (CID 15642660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).