(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid

C18H30O4 — CID 172565421

IUPAC(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
SMILESCC(C)CC1CCC(C(OC(=O)/C=C/C(=O)O)C(C)C)CC1
InChIInChI=1S/C18H30O4/c1-12(2)11-14-5-7-15(8-6-14)18(13(3)4)22-17(21)10-9-16(19)20/h9-10,12-15,18H,5-8,11H2,1-4H3,(H,19,20)/b10-9+
InChIKeyLKKQJQIJVNOHJD-MDZDMXLPSA-N
MW310.43 g/mol
LogP4.05
Rot. Bonds7

About (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid

(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid (PubChem CID 172565421) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
PubChem CID172565421
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
SMILESCC(C)CC1CCC(C(OC(=O)/C=C/C(=O)O)C(C)C)CC1
InChIInChI=1S/C18H30O4/c1-12(2)11-14-5-7-15(8-6-14)18(13(3)4)22-17(21)10-9-16(19)20/h9-10,12-15,18H,5-8,11H2,1-4H3,(H,19,20)/b10-9+
InChIKeyLKKQJQIJVNOHJD-MDZDMXLPSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.05
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-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid (CID 172565421) is (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid is CC(C)CC1CCC(C(OC(=O)/C=C/C(=O)O)C(C)C)CC1.
What is the InChIKey of (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
The InChIKey is LKKQJQIJVNOHJD-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H30O4/c1-12(2)11-14-5-7-15(8-6-14)18(13(3)4)22-17(21)10-9-16(19)20/h9-10,12-15,18H,5-8,11H2,1-4H3,(H,19,20)/b10-9+.
What are the key properties of (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).