4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid

C8H12O5 — CID 54424578

IUPAC4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCCCCO
InChIInChI=1S/C8H12O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h3-4,9H,1-2,5-6H2,(H,10,11)
InChIKeyWDEFHLPRLAWDLC-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.06
Rot. Bonds6

About 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid

4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid (PubChem CID 54424578) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
PubChem CID54424578
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCCCCO
InChIInChI=1S/C8H12O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h3-4,9H,1-2,5-6H2,(H,10,11)
InChIKeyWDEFHLPRLAWDLC-UHFFFAOYSA-N
XLogP-0.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid (CID 54424578) is 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCCCCO.
What is the InChIKey of 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid?
The InChIKey is WDEFHLPRLAWDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h3-4,9H,1-2,5-6H2,(H,10,11).
What are the key properties of 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid?
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid has a molecular weight of 188.18 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54424578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).