[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate

C20H32O2 — CID 135072026

IUPAC[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)O[C@@H](CC)[C@@H]1CC=C[C@H]1C=C
InChIInChI=1S/C20H32O2/c1-4-7-8-9-10-11-12-16-20(21)22-19(6-3)18-15-13-14-17(18)5-2/h4-5,13-14,17-19H,1-2,6-12,15-16H2,3H3/t17-,18-,19+/m1/s1
InChIKeySFAYKLKTMSDNOX-QRVBRYPASA-N
MW304.47 g/mol
LogP5.60
Rot. Bonds12

About [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate

[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate (PubChem CID 135072026) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate.

Molecular Properties

Compound Name[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate
PubChem CID135072026
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)O[C@@H](CC)[C@@H]1CC=C[C@H]1C=C
InChIInChI=1S/C20H32O2/c1-4-7-8-9-10-11-12-16-20(21)22-19(6-3)18-15-13-14-17(18)5-2/h4-5,13-14,17-19H,1-2,6-12,15-16H2,3H3/t17-,18-,19+/m1/s1
InChIKeySFAYKLKTMSDNOX-QRVBRYPASA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate?
The IUPAC name of [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate (CID 135072026) is [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate.
What is the SMILES notation for [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate?
The canonical SMILES for [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate is C=CCCCCCCCC(=O)O[C@@H](CC)[C@@H]1CC=C[C@H]1C=C.
What is the InChIKey of [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate?
The InChIKey is SFAYKLKTMSDNOX-QRVBRYPASA-N. The full InChI is InChI=1S/C20H32O2/c1-4-7-8-9-10-11-12-16-20(21)22-19(6-3)18-15-13-14-17(18)5-2/h4-5,13-14,17-19H,1-2,6-12,15-16H2,3H3/t17-,18-,19+/m1/s1.
What are the key properties of [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate?
[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate has a molecular weight of 304.47 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate is sourced from PubChem (CID 135072026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).