4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid

C21H34O4 — CID 160780461

IUPAC4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)O.CC(C)=CCCC(C)=CCC(=O)O
InChIInChI=1S/C11H18O2.C10H16O2/c1-9(2)5-4-6-10(3)7-8-11(12)13;1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6,8H2,1-3H3,(H,12,13);5,7H,4,6H2,1-3H3,(H,11,12)/b;9-7+
InChIKeySAMUIWMWYWEBOH-FXDYKFNQSA-N
MW350.50 g/mol
LogP5.92
Rot. Bonds9

About 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid

4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid (PubChem CID 160780461) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
PubChem CID160780461
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)O.CC(C)=CCCC(C)=CCC(=O)O
InChIInChI=1S/C11H18O2.C10H16O2/c1-9(2)5-4-6-10(3)7-8-11(12)13;1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6,8H2,1-3H3,(H,12,13);5,7H,4,6H2,1-3H3,(H,11,12)/b;9-7+
InChIKeySAMUIWMWYWEBOH-FXDYKFNQSA-N
XLogP5.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
CID 170653107
(10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 162342692
(2E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 173398682
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(2E,6E,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenoic acid
CID 172767387
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
6,10,14-trimethylpentadeca-3,5,9,13-tetraenoic acid
CID 88635558
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid?
The IUPAC name of 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid (CID 160780461) is 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid.
What is the SMILES notation for 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid?
The canonical SMILES for 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid is CC(C)=CCC/C(C)=C/C(=O)O.CC(C)=CCCC(C)=CCC(=O)O.
What is the InChIKey of 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid?
The InChIKey is SAMUIWMWYWEBOH-FXDYKFNQSA-N. The full InChI is InChI=1S/C11H18O2.C10H16O2/c1-9(2)5-4-6-10(3)7-8-11(12)13;1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6,8H2,1-3H3,(H,12,13);5,7H,4,6H2,1-3H3,(H,11,12)/b;9-7+.
What are the key properties of 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid?
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid is sourced from PubChem (CID 160780461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).