2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid

C12H20O3 — CID 12648855

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
SMILESCC(C)=CCC/C(C)=C/COCC(=O)O
InChIInChI=1S/C12H20O3/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+
InChIKeyUGLQHPOVQTWRPN-YRNVUSSQSA-N
MW212.29 g/mol
LogP2.78
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid (PubChem CID 12648855) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
PubChem CID12648855
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
SMILESCC(C)=CCC/C(C)=C/COCC(=O)O
InChIInChI=1S/C12H20O3/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+
InChIKeyUGLQHPOVQTWRPN-YRNVUSSQSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid
CID 160909322
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
3,7,11-trimethyldodeca-2,6,10-trienoxymethanol
CID 173478394
1-(methoxymethoxy)-3,7-dimethylocta-2,6-diene
CID 3018010
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(2Z)-3,7-dimethyl-1-prop-2-ynoxyocta-2,6-diene
CID 102264216
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid (CID 12648855) is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid is CC(C)=CCC/C(C)=C/COCC(=O)O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid?
The InChIKey is UGLQHPOVQTWRPN-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid?
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid is sourced from PubChem (CID 12648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).