(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid

C18H30O4 — CID 172565413

IUPAC(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCCC(C)(C)C1CCC(C(C)(C)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C18H30O4/c1-6-17(2,3)13-7-9-14(10-8-13)18(4,5)22-16(21)12-11-15(19)20/h11-14H,6-10H2,1-5H3,(H,19,20)/b12-11+
InChIKeyGNKRSWOCKAKDRU-VAWYXSNFSA-N
MW310.43 g/mol
LogP4.19
Rot. Bonds6

About (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid

(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid (PubChem CID 172565413) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
PubChem CID172565413
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCCC(C)(C)C1CCC(C(C)(C)OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C18H30O4/c1-6-17(2,3)13-7-9-14(10-8-13)18(4,5)22-16(21)12-11-15(19)20/h11-14H,6-10H2,1-5H3,(H,19,20)/b12-11+
InChIKeyGNKRSWOCKAKDRU-VAWYXSNFSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565484
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565490
(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565502
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786
(E)-4-oxo-4-[2-(4-propylcyclohexyl)hexan-2-yloxy]but-2-enoic acid
CID 172565548
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
(E)-4-[2-methyl-1-(4-propylcyclohexyl)pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565494
3-[2,4-bis(2-methylbutan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084275
2-hydroxy-1-[4-(2-methylbutan-2-yl)cyclohexyl]ethanone
CID 140868985
2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 167315528

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid (CID 172565413) is (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid is CCC(C)(C)C1CCC(C(C)(C)OC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid?
The InChIKey is GNKRSWOCKAKDRU-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-17(2,3)13-7-9-14(10-8-13)18(4,5)22-16(21)12-11-15(19)20/h11-14H,6-10H2,1-5H3,(H,19,20)/b12-11+.
What are the key properties of (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).