ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate

C19H32O3 — CID 5470125

IUPACethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OCC)CCCCCCCCCCC1=O
InChIInChI=1S/C19H32O3/c1-3-16-15-17(19(21)22-4-2)13-11-9-7-5-6-8-10-12-14-18(16)20/h3,17H,4-15H2,1-2H3/b16-3+
InChIKeyPUKFRSDJELGHHJ-HQYXKAPLSA-N
MW308.46 g/mol
LogP4.99
Rot. Bonds2

About ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate

ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate (PubChem CID 5470125) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
PubChem CID5470125
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OCC)CCCCCCCCCCC1=O
InChIInChI=1S/C19H32O3/c1-3-16-15-17(19(21)22-4-2)13-11-9-7-5-6-8-10-12-14-18(16)20/h3,17H,4-15H2,1-2H3/b16-3+
InChIKeyPUKFRSDJELGHHJ-HQYXKAPLSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
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 ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate?
The IUPAC name of ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate (CID 5470125) is ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate is C/C=C1\CC(C(=O)OCC)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate?
The InChIKey is PUKFRSDJELGHHJ-HQYXKAPLSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-16-15-17(19(21)22-4-2)13-11-9-7-5-6-8-10-12-14-18(16)20/h3,17H,4-15H2,1-2H3/b16-3+.
What are the key properties of ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate?
ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate has a molecular weight of 308.46 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate is sourced from PubChem (CID 5470125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).