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

C16H24O3 — CID 155558006

IUPACmethyl (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)OC)CC1=O
InChIInChI=1S/C16H24O3/c1-11(2)14-9-8-12(3)6-5-7-13(10-15(14)17)16(18)19-4/h6,13-14H,1,5,7-10H2,2-4H3/b12-6+/t13-,14+/m1/s1
InChIKeyLYQFHMJDHPTAGO-BDPFXEMMSA-N
MW264.36 g/mol
LogP3.45
Rot. Bonds2

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

methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate (PubChem CID 155558006) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate
PubChem CID155558006
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (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)OC)CC1=O
InChIInChI=1S/C16H24O3/c1-11(2)14-9-8-12(3)6-5-7-13(10-15(14)17)16(18)19-4/h6,13-14H,1,5,7-10H2,2-4H3/b12-6+/t13-,14+/m1/s1
InChIKeyLYQFHMJDHPTAGO-BDPFXEMMSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.45
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 methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
The IUPAC name of methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate (CID 155558006) is methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
The canonical SMILES for methyl (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)OC)CC1=O.
What is the InChIKey of methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
The InChIKey is LYQFHMJDHPTAGO-BDPFXEMMSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)14-9-8-12(3)6-5-7-13(10-15(14)17)16(18)19-4/h6,13-14H,1,5,7-10H2,2-4H3/b12-6+/t13-,14+/m1/s1.
What are the key properties of methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate?
methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate is sourced from PubChem (CID 155558006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).