(E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid

C7H12O6 — CID 118562814

IUPAC(E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid
SMILESCOC(O)C(O)C(O)/C=C/C(=O)O
InChIInChI=1S/C7H12O6/c1-13-7(12)6(11)4(8)2-3-5(9)10/h2-4,6-8,11-12H,1H3,(H,9,10)/b3-2+
InChIKeyFCNFUDWSAINKQK-NSCUHMNNSA-N
MW192.17 g/mol
LogP-1.69
Rot. Bonds5

About (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid

(E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid (PubChem CID 118562814) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid
PubChem CID118562814
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid
SMILESCOC(O)C(O)C(O)/C=C/C(=O)O
InChIInChI=1S/C7H12O6/c1-13-7(12)6(11)4(8)2-3-5(9)10/h2-4,6-8,11-12H,1H3,(H,9,10)/b3-2+
InChIKeyFCNFUDWSAINKQK-NSCUHMNNSA-N
XLogP-1.69
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
CID 165355300
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(E)-4-bromo-4-hydroxybut-2-enoic acid
CID 21430697
methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 10977424
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-fluoropent-2-enoic acid
CID 87509994
(E)-4-[methyl(propan-2-yl)amino]pent-2-enoic acid
CID 87178682
4-(1,3-dicarboxyprop-2-enoxy)pent-2-enedioic acid
CID 173375966
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
4,4-dibromobut-2-enoic acid
CID 175534024
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083

Frequently Asked Questions

What is the IUPAC name of (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid?
The IUPAC name of (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid (CID 118562814) is (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid.
What is the SMILES notation for (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid?
The canonical SMILES for (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid is COC(O)C(O)C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid?
The InChIKey is FCNFUDWSAINKQK-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12O6/c1-13-7(12)6(11)4(8)2-3-5(9)10/h2-4,6-8,11-12H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid?
(E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid has a molecular weight of 192.17 g/mol, XLogP of -1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5,6-trihydroxy-6-methoxyhex-2-enoic acid is sourced from PubChem (CID 118562814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).