ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate

C14H21IO3 — CID 10713787

IUPACethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC/C=C\I)CCCCC1=O
InChIInChI=1S/C14H21IO3/c1-2-18-13(17)14(9-5-3-7-11-15)10-6-4-8-12(14)16/h7,11H,2-6,8-10H2,1H3/b11-7-
InChIKeyRSQYPFAZNXBJQX-XFFZJAGNSA-N
MW364.22 g/mol
LogP3.80
Rot. Bonds6

About ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 10713787) has the molecular formula C14H21IO3 and a molecular weight of 364.22 g/mol. Its IUPAC name is ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID10713787
Molecular FormulaC14H21IO3
Molecular Weight364.22 g/mol
Exact Mass364.05
IUPAC Nameethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC/C=C\I)CCCCC1=O
InChIInChI=1S/C14H21IO3/c1-2-18-13(17)14(9-5-3-7-11-15)10-6-4-8-12(14)16/h7,11H,2-6,8-10H2,1H3/b11-7-
InChIKeyRSQYPFAZNXBJQX-XFFZJAGNSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate (CID 10713787) is ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CCC/C=C\I)CCCCC1=O.
What is the InChIKey of ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is RSQYPFAZNXBJQX-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H21IO3/c1-2-18-13(17)14(9-5-3-7-11-15)10-6-4-8-12(14)16/h7,11H,2-6,8-10H2,1H3/b11-7-.
What are the key properties of ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 364.22 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-5-iodopent-4-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10713787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).