acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C22H28O4 — CID 22125983

IUPACacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C22H28O4/c1-15(8-7-9-16(2)14-21(25)26-18(4)23)10-11-19-17(3)20(24)12-13-22(19,5)6/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKeySTWYPHXORNVCDD-XPSLGPGOSA-N
MW356.46 g/mol
LogP4.79
Rot. Bonds5

About acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 22125983) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID22125983
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Nameacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C22H28O4/c1-15(8-7-9-16(2)14-21(25)26-18(4)23)10-11-19-17(3)20(24)12-13-22(19,5)6/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKeySTWYPHXORNVCDD-XPSLGPGOSA-N
XLogP4.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 22125983) is acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is STWYPHXORNVCDD-XPSLGPGOSA-N. The full InChI is InChI=1S/C22H28O4/c1-15(8-7-9-16(2)14-21(25)26-18(4)23)10-11-19-17(3)20(24)12-13-22(19,5)6/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+.
What are the key properties of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 356.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 22125983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).