(E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid

C8H14O4 — CID 88764923

IUPAC(E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid
SMILESCCC(O)/C(OC)=C(/C)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-6(9)7(12-3)5(2)8(10)11/h6,9H,4H2,1-3H3,(H,10,11)/b7-5+
InChIKeyZTWVCNBTWLNIRB-FNORWQNLSA-N
MW174.20 g/mol
LogP0.76
Rot. Bonds4

About (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid

(E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid (PubChem CID 88764923) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid
PubChem CID88764923
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid
SMILESCCC(O)/C(OC)=C(/C)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-6(9)7(12-3)5(2)8(10)11/h6,9H,4H2,1-3H3,(H,10,11)/b7-5+
InChIKeyZTWVCNBTWLNIRB-FNORWQNLSA-N
XLogP0.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107214916
3-hydroxypentan-2-one;zinc
CID 174642767
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
3-methoxy-2-methylhept-2-enoic acid
CID 90982966
4,7-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 57100765
(2S)-2-hydroxy-N-(2-methoxyethyl)butanamide
CID 118219628
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
acetic acid;bis(butan-2-ol)
CID 139558658
acetic acid;N-(1-aminobutan-2-yl)hydroxylamine
CID 173128734

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid (CID 88764923) is (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid is CCC(O)/C(OC)=C(/C)C(=O)O.
What is the InChIKey of (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid?
The InChIKey is ZTWVCNBTWLNIRB-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-6(9)7(12-3)5(2)8(10)11/h6,9H,4H2,1-3H3,(H,10,11)/b7-5+.
What are the key properties of (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid?
(E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-methoxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 88764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).