methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate

C16H26O4 — CID 90927086

IUPACmethyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate
SMILESCC=CC(C)=CC(C)C(CC=C(OC)C(=O)OC)OC
InChIInChI=1S/C16H26O4/c1-7-8-12(2)11-13(3)14(18-4)9-10-15(19-5)16(17)20-6/h7-8,10-11,13-14H,9H2,1-6H3
InChIKeyOLGROYHMQFJBLF-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.25
Rot. Bonds8

About methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate

methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate (PubChem CID 90927086) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate.

Molecular Properties

Compound Namemethyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate
PubChem CID90927086
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate
SMILESCC=CC(C)=CC(C)C(CC=C(OC)C(=O)OC)OC
InChIInChI=1S/C16H26O4/c1-7-8-12(2)11-13(3)14(18-4)9-10-15(19-5)16(17)20-6/h7-8,10-11,13-14H,9H2,1-6H3
InChIKeyOLGROYHMQFJBLF-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
CID 134971668
methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate
CID 135023529
2-Methoxy-6,10-dimethyl-dodeca-2E,6Z,10Z-trienoic acid, 12-acetoxy-, methyl ester
CID 5371681
Propan-2-yl 2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 53687749
ethyl 6-methyl-4-oxo-6a,8-dihydro-6H-pyrano[2,3-h]chromene-2-carboxylate
CID 54120697
(2S)-5-methoxy-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
CID 57788249
1-O-ethyl 13-O-methyl (4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenedioate
CID 57788250
(2E,4E,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid
CID 57788269
methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6,8-dimethylundeca-2,7,9-trienoate
CID 57788280
(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one
CID 59202258
methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2-methoxy-6,8-dimethyldeca-2,7,9-trienoate
CID 59202260
(2S)-5-methoxy-2-[(Z,2S)-pent-3-en-2-yl]-2,3-dihydropyran-6-one
CID 68038587

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate?
The IUPAC name of methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate (CID 90927086) is methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate.
What is the SMILES notation for methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate?
The canonical SMILES for methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate is CC=CC(C)=CC(C)C(CC=C(OC)C(=O)OC)OC.
What is the InChIKey of methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate?
The InChIKey is OLGROYHMQFJBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-8-12(2)11-13(3)14(18-4)9-10-15(19-5)16(17)20-6/h7-8,10-11,13-14H,9H2,1-6H3.
What are the key properties of methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate?
methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate has a molecular weight of 282.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate is sourced from PubChem (CID 90927086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).