ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate

C17H26O3 — CID 155528335

IUPACethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC[C@@H](C(=O)OCC)CC1=O
InChIInChI=1S/C17H26O3/c1-5-20-17(19)14-8-6-7-13(4)9-10-15(12(2)3)16(18)11-14/h7,14-15H,2,5-6,8-11H2,1,3-4H3/b13-7+/t14-,15+/m1/s1
InChIKeyZPGHQDWTRHXOJV-YACGDJQHSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds3

About ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate

ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate (PubChem CID 155528335) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate
PubChem CID155528335
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC[C@@H](C(=O)OCC)CC1=O
InChIInChI=1S/C17H26O3/c1-5-20-17(19)14-8-6-7-13(4)9-10-15(12(2)3)16(18)11-14/h7,14-15H,2,5-6,8-11H2,1,3-4H3/b13-7+/t14-,15+/m1/s1
InChIKeyZPGHQDWTRHXOJV-YACGDJQHSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
The IUPAC name of ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate (CID 155528335) is ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate is C=C(C)[C@@H]1CC/C(C)=C/CC[C@@H](C(=O)OCC)CC1=O.
What is the InChIKey of ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
The InChIKey is ZPGHQDWTRHXOJV-YACGDJQHSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-20-17(19)14-8-6-7-13(4)9-10-15(12(2)3)16(18)11-14/h7,14-15H,2,5-6,8-11H2,1,3-4H3/b13-7+/t14-,15+/m1/s1.
What are the key properties of ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate is sourced from PubChem (CID 155528335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).