(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid

C12H20O5 — CID 139651963

IUPAC(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
SMILESCC(C)C(C)(C)C(O)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H20O5/c1-8(2)12(3,4)9(13)7-17-11(16)6-5-10(14)15/h5-6,8-9,13H,7H2,1-4H3,(H,14,15)/b6-5+
InChIKeyKBMDUOMPSPMQJV-AATRIKPKSA-N
MW244.29 g/mol
LogP1.21
Rot. Bonds6

About (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid

(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid (PubChem CID 139651963) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
PubChem CID139651963
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
SMILESCC(C)C(C)(C)C(O)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H20O5/c1-8(2)12(3,4)9(13)7-17-11(16)6-5-10(14)15/h5-6,8-9,13H,7H2,1-4H3,(H,14,15)/b6-5+
InChIKeyKBMDUOMPSPMQJV-AATRIKPKSA-N
XLogP1.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
CID 88505446
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid (CID 139651963) is (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid is CC(C)C(C)(C)C(O)COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid?
The InChIKey is KBMDUOMPSPMQJV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(2)12(3,4)9(13)7-17-11(16)6-5-10(14)15/h5-6,8-9,13H,7H2,1-4H3,(H,14,15)/b6-5+.
What are the key properties of (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid?
(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139651963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).