methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate

C12H20O4 — CID 59954693

IUPACmethyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
SMILESC/C=C/C(OC)C(C)/C(=C\C(=O)OC)OC
InChIInChI=1S/C12H20O4/c1-6-7-10(14-3)9(2)11(15-4)8-12(13)16-5/h6-10H,1-5H3/b7-6+,11-8+
InChIKeyIWPGRFOEELGJFB-HRCSPUOPSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds6

About methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate

methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate (PubChem CID 59954693) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
PubChem CID59954693
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
SMILESC/C=C/C(OC)C(C)/C(=C\C(=O)OC)OC
InChIInChI=1S/C12H20O4/c1-6-7-10(14-3)9(2)11(15-4)8-12(13)16-5/h6-10H,1-5H3/b7-6+,11-8+
InChIKeyIWPGRFOEELGJFB-HRCSPUOPSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
Pestalotiopyrone F
CID 52920588
[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
CID 163018705
Dimethyl 3-methoxy-4-isopropylpent-2-enedioate
CID 85291007
methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate
CID 102407304
[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate
CID 11219011
methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate
CID 11409495
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14160165
4-Acetoxy-3-allyl-6-methyl-5,6-dihydro-2-pyrone
CID 15470476

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate (CID 59954693) is methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate is C/C=C/C(OC)C(C)/C(=C\C(=O)OC)OC.
What is the InChIKey of methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
The InChIKey is IWPGRFOEELGJFB-HRCSPUOPSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-7-10(14-3)9(2)11(15-4)8-12(13)16-5/h6-10H,1-5H3/b7-6+,11-8+.
What are the key properties of methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate?
methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate is sourced from PubChem (CID 59954693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).