(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid

C12H18O4 — CID 68942605

IUPAC(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCC1CC(C)CC(OC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-8-5-9(2)7-10(6-8)16-12(15)4-3-11(13)14/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyTUBAQBDNSRXIIJ-ONEGZZNKSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds3

About (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid

(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid (PubChem CID 68942605) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
PubChem CID68942605
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCC1CC(C)CC(OC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-8-5-9(2)7-10(6-8)16-12(15)4-3-11(13)14/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyTUBAQBDNSRXIIJ-ONEGZZNKSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid (CID 68942605) is (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid is CC1CC(C)CC(OC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is TUBAQBDNSRXIIJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-5-9(2)7-10(6-8)16-12(15)4-3-11(13)14/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 68942605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).