methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate

C14H20O4 — CID 135042421

IUPACmethyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C/C1CCCCC1)OC(C)=O
InChIInChI=1S/C14H20O4/c1-11(15)18-13(8-9-14(16)17-2)10-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b9-8+,13-10-
InChIKeyRPZRSVGMDJSXSP-WOKGKLDWSA-N
MW252.31 g/mol
LogP2.74
Rot. Bonds4

About methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate

methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate (PubChem CID 135042421) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate
PubChem CID135042421
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C/C1CCCCC1)OC(C)=O
InChIInChI=1S/C14H20O4/c1-11(15)18-13(8-9-14(16)17-2)10-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b9-8+,13-10-
InChIKeyRPZRSVGMDJSXSP-WOKGKLDWSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate (CID 135042421) is methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate is COC(=O)/C=C/C(=C/C1CCCCC1)OC(C)=O.
What is the InChIKey of methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate?
The InChIKey is RPZRSVGMDJSXSP-WOKGKLDWSA-N. The full InChI is InChI=1S/C14H20O4/c1-11(15)18-13(8-9-14(16)17-2)10-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b9-8+,13-10-.
What are the key properties of methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate?
methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate has a molecular weight of 252.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-acetyloxy-5-cyclohexylpenta-2,4-dienoate is sourced from PubChem (CID 135042421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).