(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid

C14H22O4 — CID 118363602

IUPAC(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid
SMILESCC/C(C(=O)O)=C(/CC)C(=O)OC1CCCCC1
InChIInChI=1S/C14H22O4/c1-3-11(13(15)16)12(4-2)14(17)18-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3,(H,15,16)/b12-11+
InChIKeyGODSPBGXUUTFGO-VAWYXSNFSA-N
MW254.33 g/mol
LogP3.06
Rot. Bonds5

About (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid

(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid (PubChem CID 118363602) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid
PubChem CID118363602
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid
SMILESCC/C(C(=O)O)=C(/CC)C(=O)OC1CCCCC1
InChIInChI=1S/C14H22O4/c1-3-11(13(15)16)12(4-2)14(17)18-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3,(H,15,16)/b12-11+
InChIKeyGODSPBGXUUTFGO-VAWYXSNFSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.06
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)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid?
The IUPAC name of (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid (CID 118363602) is (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid.
What is the SMILES notation for (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid?
The canonical SMILES for (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid is CC/C(C(=O)O)=C(/CC)C(=O)OC1CCCCC1.
What is the InChIKey of (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid?
The InChIKey is GODSPBGXUUTFGO-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-11(13(15)16)12(4-2)14(17)18-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3,(H,15,16)/b12-11+.
What are the key properties of (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid?
(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid is sourced from PubChem (CID 118363602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).