5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate

C20H32O4 — CID 91694684

IUPAC5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C20H32O4/c1-16(2)8-6-9-18(5)13-15-24-20(22)11-7-10-19(21)23-14-12-17(3)4/h8,12-13H,6-7,9-11,14-15H2,1-5H3/b18-13+
InChIKeyVCOHZZNXGZGPPW-QGOAFFKASA-N
MW336.47 g/mol
LogP4.90
Rot. Bonds11

About 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91694684) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91694684
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C20H32O4/c1-16(2)8-6-9-18(5)13-15-24-20(22)11-7-10-19(21)23-14-12-17(3)4/h8,12-13H,6-7,9-11,14-15H2,1-5H3/b18-13+
InChIKeyVCOHZZNXGZGPPW-QGOAFFKASA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate with MolForge

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Related Compounds

Gefarnate
CID 5282182
Geranyl valerate
CID 5365850
Neryl valerate
CID 6436375
Farnesyl butanoate
CID 5352771
(5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
CID 6477517
Farnesyl hexanoate, (E,E)-
CID 5352772
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate
CID 56935989
[(2E)-3,7-dimethylocta-2,6-dienyl] (4Z,8Z)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 92402756
[3,7-Dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
CID 74329007
[16-Acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163044950
3,7-Dimethyl-2,6-octadien-1-yl 5,9,13-trimethyl-4,8,12-tetradecatrienoate
CID 3459
(Z,E)-Farnesyl caproate
CID 13254726

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91694684) is 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is VCOHZZNXGZGPPW-QGOAFFKASA-N. The full InChI is InChI=1S/C20H32O4/c1-16(2)8-6-9-18(5)13-15-24-20(22)11-7-10-19(21)23-14-12-17(3)4/h8,12-13H,6-7,9-11,14-15H2,1-5H3/b18-13+.
What are the key properties of 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91694684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).