(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

C16H28O3 — CID 5288795

IUPAC(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
SMILESCOC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1
InChIKeyMNYBEULOKRVZKY-ATCPXPEISA-N
MW268.40 g/mol
LogP4.20
Rot. Bonds9

About (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid (PubChem CID 5288795) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
PubChem CID5288795
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
SMILESCOC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1
InChIKeyMNYBEULOKRVZKY-ATCPXPEISA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methoprene
CID 5366546
S-Methoprene
CID 1711973
ZR-725
CID 5353760
all-trans-9-(2-(1-Methoxyethyl)-5,5-dimethyl-1-cyclopenten-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CID 6437869
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
propan-2-yl (2E,4E)-11-hydroxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522078
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
ethyl (2E,4E)-11-hydroxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522029
butan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522033
ethyl (2E,4E)-11-acetyloxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522088

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid?
The IUPAC name of (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid (CID 5288795) is (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid is COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid?
The InChIKey is MNYBEULOKRVZKY-ATCPXPEISA-N. The full InChI is InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1.
What are the key properties of (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid?
(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid has a molecular weight of 268.40 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid is sourced from PubChem (CID 5288795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).