(2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate

C20H26O2 — CID 173469605

IUPAC(2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate
SMILESC=CC=CC=CC=CC=CC(=O)OC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H26O2/c1-5-6-7-8-9-10-11-12-15-18(21)22-19-17(2)14-13-16-20(19,3)4/h5-12,15H,1,13-14,16H2,2-4H3
InChIKeyTWVCNOFITXDPTI-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.42
Rot. Bonds6

About (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate

(2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate (PubChem CID 173469605) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name(2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate
PubChem CID173469605
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate
SMILESC=CC=CC=CC=CC=CC(=O)OC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H26O2/c1-5-6-7-8-9-10-11-12-15-18(21)22-19-17(2)14-13-16-20(19,3)4/h5-12,15H,1,13-14,16H2,2-4H3
InChIKeyTWVCNOFITXDPTI-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate 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 (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate?
The IUPAC name of (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate (CID 173469605) is (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate is C=CC=CC=CC=CC=CC(=O)OC1=C(C)CCCC1(C)C.
What is the InChIKey of (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate?
The InChIKey is TWVCNOFITXDPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-5-6-7-8-9-10-11-12-15-18(21)22-19-17(2)14-13-16-20(19,3)4/h5-12,15H,1,13-14,16H2,2-4H3.
What are the key properties of (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate?
(2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate has a molecular weight of 298.43 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 173469605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).