ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate

C23H30O3 — CID 70918892

IUPACethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate
SMILESCCOC(=O)C(C/C=C/C/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)OC
InChIInChI=1S/C23H30O3/c1-4-26-21(24)20(25-3)12-8-5-6-9-13-22(2)16-18-23(19-17-22)14-10-7-11-15-23/h5,8-11,13-20H,4,6-7,12H2,1-3H3/b8-5+,13-9-
InChIKeyUMVYQFWBCRJDTJ-GKPGWJKISA-N
MW354.49 g/mol
LogP5.09
Rot. Bonds8

About ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate

ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate (PubChem CID 70918892) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate.

Molecular Properties

Compound Nameethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate
PubChem CID70918892
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Nameethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate
SMILESCCOC(=O)C(C/C=C/C/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)OC
InChIInChI=1S/C23H30O3/c1-4-26-21(24)20(25-3)12-8-5-6-9-13-22(2)16-18-23(19-17-22)14-10-7-11-15-23/h5,8-11,13-20H,4,6-7,12H2,1-3H3/b8-5+,13-9-
InChIKeyUMVYQFWBCRJDTJ-GKPGWJKISA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate?
The IUPAC name of ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate (CID 70918892) is ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate.
What is the SMILES notation for ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate?
The canonical SMILES for ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate is CCOC(=O)C(C/C=C/C/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)OC.
What is the InChIKey of ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate?
The InChIKey is UMVYQFWBCRJDTJ-GKPGWJKISA-N. The full InChI is InChI=1S/C23H30O3/c1-4-26-21(24)20(25-3)12-8-5-6-9-13-22(2)16-18-23(19-17-22)14-10-7-11-15-23/h5,8-11,13-20H,4,6-7,12H2,1-3H3/b8-5+,13-9-.
What are the key properties of ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate?
ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate has a molecular weight of 354.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate is sourced from PubChem (CID 70918892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).