6-hydroxy-6-methoxy-2-methylhex-2-enoic acid

C8H14O4 — CID 54081309

IUPAC6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
SMILESCOC(O)CCC=C(C)C(=O)O
InChIInChI=1S/C8H14O4/c1-6(8(10)11)4-3-5-7(9)12-2/h4,7,9H,3,5H2,1-2H3,(H,10,11)
InChIKeyMNHXMJWNLJBPPS-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.76
Rot. Bonds5

About 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid

6-hydroxy-6-methoxy-2-methylhex-2-enoic acid (PubChem CID 54081309) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
PubChem CID54081309
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
SMILESCOC(O)CCC=C(C)C(=O)O
InChIInChI=1S/C8H14O4/c1-6(8(10)11)4-3-5-7(9)12-2/h4,7,9H,3,5H2,1-2H3,(H,10,11)
InChIKeyMNHXMJWNLJBPPS-UHFFFAOYSA-N
XLogP0.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
8-hydroxy-2-methylnon-2-enoic acid
CID 57087697
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
6,6,6-trimethoxy-2-methylhex-2-enoic acid
CID 56999960
2-methyl-6-trimethoxysilylundec-2-enoic acid
CID 154490911
2-methyl-6-oxohept-2-enoic acid
CID 85419897
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methyl-6-propyldec-2-enoic acid
CID 123148332
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid?
The IUPAC name of 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid (CID 54081309) is 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid?
The canonical SMILES for 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid is COC(O)CCC=C(C)C(=O)O.
What is the InChIKey of 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid?
The InChIKey is MNHXMJWNLJBPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(8(10)11)4-3-5-7(9)12-2/h4,7,9H,3,5H2,1-2H3,(H,10,11).
What are the key properties of 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid?
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methoxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 54081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).