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

C23H34O4 — CID 21389407

IUPACacetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
SMILESCOC(C)(/C=C/C/C(C)=C/C(=O)OC(C)=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H34O4/c1-17(16-21(25)27-19(3)24)10-8-14-23(6,26-7)15-12-20-18(2)11-9-13-22(20,4)5/h8,12,14-16H,9-11,13H2,1-7H3/b14-8+,15-12+,17-16+
InChIKeyDCVCDLXEUHHZRF-HIZDWDCBSA-N
MW374.52 g/mol
LogP5.46
Rot. Bonds7

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

acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate (PubChem CID 21389407) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate.

Molecular Properties

Compound Nameacetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
PubChem CID21389407
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Nameacetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate
SMILESCOC(C)(/C=C/C/C(C)=C/C(=O)OC(C)=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H34O4/c1-17(16-21(25)27-19(3)24)10-8-14-23(6,26-7)15-12-20-18(2)11-9-13-22(20,4)5/h8,12,14-16H,9-11,13H2,1-7H3/b14-8+,15-12+,17-16+
InChIKeyDCVCDLXEUHHZRF-HIZDWDCBSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.46
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'}

Analyze acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
The IUPAC name of acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate (CID 21389407) is acetyl (2E,5E,8E)-7-methoxy-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-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
The canonical SMILES for acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate is COC(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-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
The InChIKey is DCVCDLXEUHHZRF-HIZDWDCBSA-N. The full InChI is InChI=1S/C23H34O4/c1-17(16-21(25)27-19(3)24)10-8-14-23(6,26-7)15-12-20-18(2)11-9-13-22(20,4)5/h8,12,14-16H,9-11,13H2,1-7H3/b14-8+,15-12+,17-16+.
What are the key properties of acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate?
acetyl (2E,5E,8E)-7-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate has a molecular weight of 374.52 g/mol, XLogP of 5.46, 7 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-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienoate is sourced from PubChem (CID 21389407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).