ethyl (5S)-5-hydroxyundec-10-en-2-ynoate

C13H20O3 — CID 135085112

IUPACethyl (5S)-5-hydroxyundec-10-en-2-ynoate
SMILESC=CCCCC[C@H](O)CC#CC(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-5-6-7-9-12(14)10-8-11-13(15)16-4-2/h3,12,14H,1,4-7,9-10H2,2H3/t12-/m0/s1
InChIKeySYGCHHZYNDYKMV-LBPRGKRZSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds7

About ethyl (5S)-5-hydroxyundec-10-en-2-ynoate

ethyl (5S)-5-hydroxyundec-10-en-2-ynoate (PubChem CID 135085112) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (5S)-5-hydroxyundec-10-en-2-ynoate.

Molecular Properties

Compound Nameethyl (5S)-5-hydroxyundec-10-en-2-ynoate
PubChem CID135085112
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (5S)-5-hydroxyundec-10-en-2-ynoate
SMILESC=CCCCC[C@H](O)CC#CC(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-5-6-7-9-12(14)10-8-11-13(15)16-4-2/h3,12,14H,1,4-7,9-10H2,2H3/t12-/m0/s1
InChIKeySYGCHHZYNDYKMV-LBPRGKRZSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-hydroxyundec-10-en-2-ynoate?
The IUPAC name of ethyl (5S)-5-hydroxyundec-10-en-2-ynoate (CID 135085112) is ethyl (5S)-5-hydroxyundec-10-en-2-ynoate.
What is the SMILES notation for ethyl (5S)-5-hydroxyundec-10-en-2-ynoate?
The canonical SMILES for ethyl (5S)-5-hydroxyundec-10-en-2-ynoate is C=CCCCC[C@H](O)CC#CC(=O)OCC.
What is the InChIKey of ethyl (5S)-5-hydroxyundec-10-en-2-ynoate?
The InChIKey is SYGCHHZYNDYKMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-6-7-9-12(14)10-8-11-13(15)16-4-2/h3,12,14H,1,4-7,9-10H2,2H3/t12-/m0/s1.
What are the key properties of ethyl (5S)-5-hydroxyundec-10-en-2-ynoate?
ethyl (5S)-5-hydroxyundec-10-en-2-ynoate has a molecular weight of 224.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-hydroxyundec-10-en-2-ynoate is sourced from PubChem (CID 135085112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).