ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate

C21H24O3 — CID 141009009

IUPACethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate
SMILESCCOC(=O)CC1=CC2=C(C=C(OC)C(C)C2)Cc2ccccc21
InChIInChI=1S/C21H24O3/c1-4-24-21(22)13-18-11-16-9-14(2)20(23-3)12-17(16)10-15-7-5-6-8-19(15)18/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeySENCOCXQGHJHDF-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.45
Rot. Bonds4

About ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate

ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate (PubChem CID 141009009) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate
PubChem CID141009009
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Nameethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate
SMILESCCOC(=O)CC1=CC2=C(C=C(OC)C(C)C2)Cc2ccccc21
InChIInChI=1S/C21H24O3/c1-4-24-21(22)13-18-11-16-9-14(2)20(23-3)12-17(16)10-15-7-5-6-8-19(15)18/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeySENCOCXQGHJHDF-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 140704607
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ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate
CID 70178645
ethyl 2-(2-amino-2,3-dihydro-1H-inden-4-yl)acetate
CID 166125661
ethyl 2-phenylacetate
CID 7590
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
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CID 171213682
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate?
The IUPAC name of ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate (CID 141009009) is ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate.
What is the SMILES notation for ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate?
The canonical SMILES for ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate is CCOC(=O)CC1=CC2=C(C=C(OC)C(C)C2)Cc2ccccc21.
What is the InChIKey of ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate?
The InChIKey is SENCOCXQGHJHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-24-21(22)13-18-11-16-9-14(2)20(23-3)12-17(16)10-15-7-5-6-8-19(15)18/h5-8,11-12,14H,4,9-10,13H2,1-3H3.
What are the key properties of ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate?
ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate has a molecular weight of 324.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate is sourced from PubChem (CID 141009009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).