6,6,6-trimethoxy-2-methylhex-2-enoic acid

C10H18O5 — CID 56999960

IUPAC6,6,6-trimethoxy-2-methylhex-2-enoic acid
SMILESCOC(CCC=C(C)C(=O)O)(OC)OC
InChIInChI=1S/C10H18O5/c1-8(9(11)12)6-5-7-10(13-2,14-3)15-4/h6H,5,7H2,1-4H3,(H,11,12)
InChIKeyCNCBCZBWBUMCOP-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.39
Rot. Bonds7

About 6,6,6-trimethoxy-2-methylhex-2-enoic acid

6,6,6-trimethoxy-2-methylhex-2-enoic acid (PubChem CID 56999960) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6,6,6-trimethoxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6,6,6-trimethoxy-2-methylhex-2-enoic acid
PubChem CID56999960
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name6,6,6-trimethoxy-2-methylhex-2-enoic acid
SMILESCOC(CCC=C(C)C(=O)O)(OC)OC
InChIInChI=1S/C10H18O5/c1-8(9(11)12)6-5-7-10(13-2,14-3)15-4/h6H,5,7H2,1-4H3,(H,11,12)
InChIKeyCNCBCZBWBUMCOP-UHFFFAOYSA-N
XLogP1.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
(E)-6,6,7,7,8,8,9,9,9-nonafluoro-2-methylnon-2-enoic acid
CID 87182274
hexanedioic acid;2,6,6-trimethylhept-2-enoic acid
CID 88667557
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methyl-6-oxohept-2-enoic acid
CID 85419897
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309
(E)-2-methyl-6-trimethoxysilylhex-2-enoic acid
CID 57455697
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
2-methyl-6-trimethoxysilylhex-2-enoic acid;sulfane
CID 173006687
2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
CID 91464497
4-carboxypent-3-enyl(trimethyl)azanium;methyl sulfate
CID 141312726

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trimethoxy-2-methylhex-2-enoic acid?
The IUPAC name of 6,6,6-trimethoxy-2-methylhex-2-enoic acid (CID 56999960) is 6,6,6-trimethoxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 6,6,6-trimethoxy-2-methylhex-2-enoic acid?
The canonical SMILES for 6,6,6-trimethoxy-2-methylhex-2-enoic acid is COC(CCC=C(C)C(=O)O)(OC)OC.
What is the InChIKey of 6,6,6-trimethoxy-2-methylhex-2-enoic acid?
The InChIKey is CNCBCZBWBUMCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-8(9(11)12)6-5-7-10(13-2,14-3)15-4/h6H,5,7H2,1-4H3,(H,11,12).
What are the key properties of 6,6,6-trimethoxy-2-methylhex-2-enoic acid?
6,6,6-trimethoxy-2-methylhex-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trimethoxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 56999960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).