(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid

C14H24O5 — CID 148549540

IUPAC(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CC(O)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H24O5/c1-3-5-6-11(4-2)9-12(15)10-19-14(18)8-7-13(16)17/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,16,17)/b8-7-
InChIKeyQGWRNISZKOSRCH-FPLPWBNLSA-N
MW272.34 g/mol
LogP2.14
Rot. Bonds10

About (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid

(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid (PubChem CID 148549540) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
PubChem CID148549540
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CC(O)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H24O5/c1-3-5-6-11(4-2)9-12(15)10-19-14(18)8-7-13(16)17/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,16,17)/b8-7-
InChIKeyQGWRNISZKOSRCH-FPLPWBNLSA-N
XLogP2.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.14
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

(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 159097457
4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid
CID 173071338
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
CID 162335318
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol
CID 175206143
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid (CID 148549540) is (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid is CCCCC(CC)CC(O)COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid?
The InChIKey is QGWRNISZKOSRCH-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H24O5/c1-3-5-6-11(4-2)9-12(15)10-19-14(18)8-7-13(16)17/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,16,17)/b8-7-.
What are the key properties of (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid?
(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid has a molecular weight of 272.34 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 148549540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).