methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate

C12H20O4 — CID 135040931

IUPACmethyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
SMILESC=C[C@H](OCOC)[C@H](C)/C(C)=C/C(=O)OC
InChIInChI=1S/C12H20O4/c1-6-11(16-8-14-4)10(3)9(2)7-12(13)15-5/h6-7,10-11H,1,8H2,2-5H3/b9-7+/t10-,11+/m1/s1
InChIKeyXORTZXIWNSFBIU-HDNGXNTCSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds7

About methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate

methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate (PubChem CID 135040931) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
PubChem CID135040931
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
SMILESC=C[C@H](OCOC)[C@H](C)/C(C)=C/C(=O)OC
InChIInChI=1S/C12H20O4/c1-6-11(16-8-14-4)10(3)9(2)7-12(13)15-5/h6-7,10-11H,1,8H2,2-5H3/b9-7+/t10-,11+/m1/s1
InChIKeyXORTZXIWNSFBIU-HDNGXNTCSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate
CID 13215304
ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate
CID 16757303
methyl (2Z,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 25259707
methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate
CID 134855608
ethyl (2Z,4R,5S,6E,9S)-11-(bromomethyl)-5,9-bis(methoxymethoxy)-3,4-dimethyldodeca-2,6,11-trienoate
CID 135014772
ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate
CID 135039893
(2S,3R)-2-ethenyl-3,4-dimethyl-2,3-dihydropyran-6-one
CID 135040951
ethyl (Z)-4-((ethoxycarbonyl)oxy)-5-methylhex-2-enoate
CID 172418789
6-Methyl-2,4-octadienoic acid, 7-(1-ethoxyethoxy)-, methyl ester
CID 5366377
ethyl (E,4R,5R)-5-(methoxymethoxy)-4,6-dimethylhept-2-enoate
CID 21592922
[(2Z,4R,5S,6S)-6-methoxy-5-(methoxymethoxy)-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
CID 11314163
(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 11347903

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate?
The IUPAC name of methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate (CID 135040931) is methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate?
The canonical SMILES for methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate is C=C[C@H](OCOC)[C@H](C)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate?
The InChIKey is XORTZXIWNSFBIU-HDNGXNTCSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-11(16-8-14-4)10(3)9(2)7-12(13)15-5/h6-7,10-11H,1,8H2,2-5H3/b9-7+/t10-,11+/m1/s1.
What are the key properties of methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate?
methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate is sourced from PubChem (CID 135040931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).