(E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione

C28H32O5 — CID 139565648

IUPAC(E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione
SMILESC/C=C(\C=C/C=C/C=C/C(O)=C(/CC(=O)/C=C/c1ccc(OC)cc1)CC(=O)C1CC1)OC
InChIInChI=1S/C28H32O5/c1-4-25(32-2)9-7-5-6-8-10-27(30)23(20-28(31)22-14-15-22)19-24(29)16-11-21-12-17-26(33-3)18-13-21/h4-13,16-18,22,30H,14-15,19-20H2,1-3H3/b6-5+,9-7-,10-8+,16-11+,25-4+,27-23+
InChIKeyVTMUXPKRHSMCIK-SKHLVFPASA-N
MW448.56 g/mol
LogP6.07
Rot. Bonds13

About (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione

(E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione (PubChem CID 139565648) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione.

Molecular Properties

Compound Name(E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione
PubChem CID139565648
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name(E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione
SMILESC/C=C(\C=C/C=C/C=C/C(O)=C(/CC(=O)/C=C/c1ccc(OC)cc1)CC(=O)C1CC1)OC
InChIInChI=1S/C28H32O5/c1-4-25(32-2)9-7-5-6-8-10-27(30)23(20-28(31)22-14-15-22)19-24(29)16-11-21-12-17-26(33-3)18-13-21/h4-13,16-18,22,30H,14-15,19-20H2,1-3H3/b6-5+,9-7-,10-8+,16-11+,25-4+,27-23+
InChIKeyVTMUXPKRHSMCIK-SKHLVFPASA-N
XLogP6.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione?
The IUPAC name of (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione (CID 139565648) is (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione.
What is the SMILES notation for (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione?
The canonical SMILES for (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione is C/C=C(\C=C/C=C/C=C/C(O)=C(/CC(=O)/C=C/c1ccc(OC)cc1)CC(=O)C1CC1)OC.
What is the InChIKey of (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione?
The InChIKey is VTMUXPKRHSMCIK-SKHLVFPASA-N. The full InChI is InChI=1S/C28H32O5/c1-4-25(32-2)9-7-5-6-8-10-27(30)23(20-28(31)22-14-15-22)19-24(29)16-11-21-12-17-26(33-3)18-13-21/h4-13,16-18,22,30H,14-15,19-20H2,1-3H3/b6-5+,9-7-,10-8+,16-11+,25-4+,27-23+.
What are the key properties of (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione?
(E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione has a molecular weight of 448.56 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-1-cyclopropyl-3-[(2E,4E,6Z,8E)-1-hydroxy-8-methoxydeca-2,4,6,8-tetraenylidene]-7-(4-methoxyphenyl)hept-6-ene-1,5-dione is sourced from PubChem (CID 139565648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).