(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid

C9H14O5 — CID 174918745

IUPAC(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCCCCO
InChIInChI=1S/C9H14O5/c1-7(6-8(11)12)9(13)14-5-3-2-4-10/h6,10H,2-5H2,1H3,(H,11,12)/b7-6-
InChIKeyDQEOGSAORZZBNZ-SREVYHEPSA-N
MW202.21 g/mol
LogP0.33
Rot. Bonds6

About (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid

(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 174918745) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
PubChem CID174918745
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCCCCO
InChIInChI=1S/C9H14O5/c1-7(6-8(11)12)9(13)14-5-3-2-4-10/h6,10H,2-5H2,1H3,(H,11,12)/b7-6-
InChIKeyDQEOGSAORZZBNZ-SREVYHEPSA-N
XLogP0.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.33
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

(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
CID 90702517
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
CID 174660347
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid (CID 174918745) is (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)OCCCCO.
What is the InChIKey of (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is DQEOGSAORZZBNZ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O5/c1-7(6-8(11)12)9(13)14-5-3-2-4-10/h6,10H,2-5H2,1H3,(H,11,12)/b7-6-.
What are the key properties of (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 174918745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).