acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate

C24H36O4 — CID 21389409

IUPACacetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
SMILESCCOC(C)(/C=C/C/C(C)=C/C(=O)OC(C)=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C24H36O4/c1-8-27-24(7,15-9-11-18(2)17-22(26)28-20(4)25)16-13-21-19(3)12-10-14-23(21,5)6/h9,13,15-17H,8,10-12,14H2,1-7H3/b15-9+,16-13+,18-17+
InChIKeyKJVMYICWKIESGC-MZXHXFCKSA-N
MW388.55 g/mol
LogP5.85
Rot. Bonds8

About acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate

acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate (PubChem CID 21389409) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate.

Molecular Properties

Compound Nameacetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
PubChem CID21389409
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Nameacetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
SMILESCCOC(C)(/C=C/C/C(C)=C/C(=O)OC(C)=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C24H36O4/c1-8-27-24(7,15-9-11-18(2)17-22(26)28-20(4)25)16-13-21-19(3)12-10-14-23(21,5)6/h9,13,15-17H,8,10-12,14H2,1-7H3/b15-9+,16-13+,18-17+
InChIKeyKJVMYICWKIESGC-MZXHXFCKSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
The IUPAC name of acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate (CID 21389409) is acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate.
What is the SMILES notation for acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
The canonical SMILES for acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate is CCOC(C)(/C=C/C/C(C)=C/C(=O)OC(C)=O)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
The InChIKey is KJVMYICWKIESGC-MZXHXFCKSA-N. The full InChI is InChI=1S/C24H36O4/c1-8-27-24(7,15-9-11-18(2)17-22(26)28-20(4)25)16-13-21-19(3)12-10-14-23(21,5)6/h9,13,15-17H,8,10-12,14H2,1-7H3/b15-9+,16-13+,18-17+.
What are the key properties of acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate has a molecular weight of 388.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate is sourced from PubChem (CID 21389409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).