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

C25H34O3 — CID 70918886

IUPACethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate
SMILESCCCOC(C/C=C/C/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC
InChIInChI=1S/C25H34O3/c1-4-21-28-22(23(26)27-5-2)13-9-6-7-10-14-24(3)17-19-25(20-18-24)15-11-8-12-16-25/h6,9-12,14-20,22H,4-5,7-8,13,21H2,1-3H3/b9-6+,14-10-
InChIKeyWGYXDGNJRWSOPP-NHZNEZGNSA-N
MW382.54 g/mol
LogP5.87
Rot. Bonds10

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

ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate (PubChem CID 70918886) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate.

Molecular Properties

Compound Nameethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate
PubChem CID70918886
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Nameethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate
SMILESCCCOC(C/C=C/C/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC
InChIInChI=1S/C25H34O3/c1-4-21-28-22(23(26)27-5-2)13-9-6-7-10-14-24(3)17-19-25(20-18-24)15-11-8-12-16-25/h6,9-12,14-20,22H,4-5,7-8,13,21H2,1-3H3/b9-6+,14-10-
InChIKeyWGYXDGNJRWSOPP-NHZNEZGNSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4E,7Z)-2-methoxy-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate
CID 70918892
ethyl (4Z,7Z)-2-methyl-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)octa-4,7-dienoate
CID 71098501
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
CID 59187767
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
ethyl (7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methoxyundeca-7,10-dienoate
CID 71098212
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate
CID 87472677
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl 2-propyloct-5-enoate
CID 140550038

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate?
The IUPAC name of ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate (CID 70918886) is ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate.
What is the SMILES notation for ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate?
The canonical SMILES for ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate is CCCOC(C/C=C/C/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC.
What is the InChIKey of ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate?
The InChIKey is WGYXDGNJRWSOPP-NHZNEZGNSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-21-28-22(23(26)27-5-2)13-9-6-7-10-14-24(3)17-19-25(20-18-24)15-11-8-12-16-25/h6,9-12,14-20,22H,4-5,7-8,13,21H2,1-3H3/b9-6+,14-10-.
What are the key properties of ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate?
ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate has a molecular weight of 382.54 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate is sourced from PubChem (CID 70918886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).