4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid

C12H18O4 — CID 54551047

IUPAC4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCCC1(OC(=O)C=CC(=O)O)CCCCC1
InChIInChI=1S/C12H18O4/c1-2-12(8-4-3-5-9-12)16-11(15)7-6-10(13)14/h6-7H,2-5,8-9H2,1H3,(H,13,14)
InChIKeyZJYCLOLEIIBKBW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds4

About 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid

4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid (PubChem CID 54551047) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
PubChem CID54551047
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCCC1(OC(=O)C=CC(=O)O)CCCCC1
InChIInChI=1S/C12H18O4/c1-2-12(8-4-3-5-9-12)16-11(15)7-6-10(13)14/h6-7H,2-5,8-9H2,1H3,(H,13,14)
InChIKeyZJYCLOLEIIBKBW-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
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

(1-ethylcyclopentyl) but-2-enoate
CID 150371556
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid (CID 54551047) is 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid is CCC1(OC(=O)C=CC(=O)O)CCCCC1.
What is the InChIKey of 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is ZJYCLOLEIIBKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-12(8-4-3-5-9-12)16-11(15)7-6-10(13)14/h6-7H,2-5,8-9H2,1H3,(H,13,14).
What are the key properties of 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54551047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).