ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate

C19H30O3 — CID 89476438

IUPACethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate
SMILESCCOC(=O)C(C/C=C(\C)CCC=C1CCCCC1)C(C)=O
InChIInChI=1S/C19H30O3/c1-4-22-19(21)18(16(3)20)14-13-15(2)9-8-12-17-10-6-5-7-11-17/h12-13,18H,4-11,14H2,1-3H3/b15-13+
InChIKeyOVBFWBBEZWXBGE-FYWRMAATSA-N
MW306.45 g/mol
LogP4.76
Rot. Bonds8

About ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate

ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate (PubChem CID 89476438) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate
PubChem CID89476438
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate
SMILESCCOC(=O)C(C/C=C(\C)CCC=C1CCCCC1)C(C)=O
InChIInChI=1S/C19H30O3/c1-4-22-19(21)18(16(3)20)14-13-15(2)9-8-12-17-10-6-5-7-11-17/h12-13,18H,4-11,14H2,1-3H3/b15-13+
InChIKeyOVBFWBBEZWXBGE-FYWRMAATSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate (CID 89476438) is ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate is CCOC(=O)C(C/C=C(\C)CCC=C1CCCCC1)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate?
The InChIKey is OVBFWBBEZWXBGE-FYWRMAATSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-22-19(21)18(16(3)20)14-13-15(2)9-8-12-17-10-6-5-7-11-17/h12-13,18H,4-11,14H2,1-3H3/b15-13+.
What are the key properties of ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate?
ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate has a molecular weight of 306.45 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate is sourced from PubChem (CID 89476438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).