trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate

C14H22O8 — CID 11056233

IUPACtrimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate
SMILESCOCOC(C)/C(C)=C(/C(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O8/c1-8(9(2)22-7-18-3)10(12(15)19-4)11(13(16)20-5)14(17)21-6/h9,11H,7H2,1-6H3/b10-8+
InChIKeyAKDBMKRQNIFQKP-CSKARUKUSA-N
MW318.32 g/mol
LogP0.45
Rot. Bonds8

About trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate

trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate (PubChem CID 11056233) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate
PubChem CID11056233
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Nametrimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate
SMILESCOCOC(C)/C(C)=C(/C(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O8/c1-8(9(2)22-7-18-3)10(12(15)19-4)11(13(16)20-5)14(17)21-6/h9,11H,7H2,1-6H3/b10-8+
InChIKeyAKDBMKRQNIFQKP-CSKARUKUSA-N
XLogP0.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl (2S)-2-(methoxymethoxy)propanoate
CID 71444990
trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate
CID 134096248
(2R)-2-(methoxymethoxy)propanoic acid
CID 10844423
methyl (2S,3R)-2-hydroxy-3-(methoxymethoxy)butanoate
CID 10559215
methane;methoxymethyl propan-2-yl carbonate
CID 158647197
(E)-5-(methoxymethoxy)-3,4-dimethylhex-3-en-1-ol
CID 10976246
methyl 4-(methoxymethoxy)-2-oxopentanoate
CID 10655279
methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
CID 174611487
methane;methoxymethyl 3-oxobutanoate
CID 158766940
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
methyl 3-amino-2-propan-2-ylidenepentanoate
CID 141382793
methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
CID 23261226

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate?
The IUPAC name of trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate (CID 11056233) is trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate is COCOC(C)/C(C)=C(/C(=O)OC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate?
The InChIKey is AKDBMKRQNIFQKP-CSKARUKUSA-N. The full InChI is InChI=1S/C14H22O8/c1-8(9(2)22-7-18-3)10(12(15)19-4)11(13(16)20-5)14(17)21-6/h9,11H,7H2,1-6H3/b10-8+.
What are the key properties of trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate?
trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate has a molecular weight of 318.32 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-4-(methoxymethoxy)-3-methylpent-2-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 11056233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).