[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate

C20H34O2 — CID 162892777

IUPAC[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESC[C@@H](CCC=C(C)C)CCOC(=O)/C=C(\C)/CCC=C(C)C
InChIInChI=1S/C20H34O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,15,18H,7-8,11-14H2,1-6H3/b19-15+/t18-/m0/s1
InChIKeyKOTJSBCCZGEHBD-CMAIMYMYSA-N
MW306.50 g/mol
LogP7.10
Rot. Bonds11

About [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate

[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 162892777) has the molecular formula C20H34O2 and a molecular weight of 306.50 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID162892777
Molecular FormulaC20H34O2
Molecular Weight306.50 g/mol
Exact Mass306.26
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESC[C@@H](CCC=C(C)C)CCOC(=O)/C=C(\C)/CCC=C(C)C
InChIInChI=1S/C20H34O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,15,18H,7-8,11-14H2,1-6H3/b19-15+/t18-/m0/s1
InChIKeyKOTJSBCCZGEHBD-CMAIMYMYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity405

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate 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 [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate (CID 162892777) is [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate is C[C@@H](CCC=C(C)C)CCOC(=O)/C=C(\C)/CCC=C(C)C.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is KOTJSBCCZGEHBD-CMAIMYMYSA-N. The full InChI is InChI=1S/C20H34O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,15,18H,7-8,11-14H2,1-6H3/b19-15+/t18-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate?
[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 306.50 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 162892777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).