4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid

C20H36O4 — CID 173071338

IUPAC4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CC(OC(=O)C=CC(=O)O)C(CC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-16(7-3)15-18(17(8-4)12-10-6-2)24-20(23)14-13-19(21)22/h13-14,16-18H,5-12,15H2,1-4H3,(H,21,22)
InChIKeyZXYMXZMZHXQYOY-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.36
Rot. Bonds14

About 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid

4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid (PubChem CID 173071338) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid
PubChem CID173071338
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CC(OC(=O)C=CC(=O)O)C(CC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-16(7-3)15-18(17(8-4)12-10-6-2)24-20(23)14-13-19(21)22/h13-14,16-18H,5-12,15H2,1-4H3,(H,21,22)
InChIKeyZXYMXZMZHXQYOY-UHFFFAOYSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
CID 148549540
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
CID 162335318
5,8-diethyldodecan-6-yl dihydrogen phosphite
CID 21249648
bis(5,8-diethyldodecan-6-yloxy)-oxophosphanium
CID 23131996
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
5,8-diethyl-6-(2-ethylhexoxy)dodecane
CID 123215209
4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 91550501
5,8-diethyldodecan-6-yloxy(hydroxymethyl)phosphinic acid
CID 88750018

Frequently Asked Questions

What is the IUPAC name of 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid (CID 173071338) is 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid is CCCCC(CC)CC(OC(=O)C=CC(=O)O)C(CC)CCCC.
What is the InChIKey of 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is ZXYMXZMZHXQYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-11-16(7-3)15-18(17(8-4)12-10-6-2)24-20(23)14-13-19(21)22/h13-14,16-18H,5-12,15H2,1-4H3,(H,21,22).
What are the key properties of 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid?
4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 173071338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).