(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid

C28H50O4 — CID 155254575

IUPAC(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCCC1(CC)CC(CC)(OC(=O)/C=C/C(=O)O)C(CC)(CC)C(CC)(CC)C1(CC)CC
InChIInChI=1S/C28H50O4/c1-10-24(11-2)21-28(18-9,32-23(31)20-19-22(29)30)27(16-7,17-8)26(14-5,15-6)25(24,12-3)13-4/h19-20H,10-18,21H2,1-9H3,(H,29,30)/b20-19+
InChIKeyHRMCHZIAGDUCCI-FMQUCBEESA-N
MW450.70 g/mol
LogP7.95
Rot. Bonds12

About (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid

(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid (PubChem CID 155254575) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid
PubChem CID155254575
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCCC1(CC)CC(CC)(OC(=O)/C=C/C(=O)O)C(CC)(CC)C(CC)(CC)C1(CC)CC
InChIInChI=1S/C28H50O4/c1-10-24(11-2)21-28(18-9,32-23(31)20-19-22(29)30)27(16-7,17-8)26(14-5,15-6)25(24,12-3)13-4/h19-20H,10-18,21H2,1-9H3,(H,29,30)/b20-19+
InChIKeyHRMCHZIAGDUCCI-FMQUCBEESA-N
XLogP7.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
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-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(Z)-4-oxo-4-[1-propan-2-yl-3-(trifluoromethyl)cyclobutyl]oxybut-2-enoic acid
CID 139640297

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid (CID 155254575) is (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid is CCC1(CC)CC(CC)(OC(=O)/C=C/C(=O)O)C(CC)(CC)C(CC)(CC)C1(CC)CC.
What is the InChIKey of (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is HRMCHZIAGDUCCI-FMQUCBEESA-N. The full InChI is InChI=1S/C28H50O4/c1-10-24(11-2)21-28(18-9,32-23(31)20-19-22(29)30)27(16-7,17-8)26(14-5,15-6)25(24,12-3)13-4/h19-20H,10-18,21H2,1-9H3,(H,29,30)/b20-19+.
What are the key properties of (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 450.70 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2,2,3,3,4,4,5,5-nonaethylcyclohexyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 155254575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).