prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate

C15H20O4 — CID 10901480

IUPACprop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate
SMILESC=CCOC(=O)CC(O)/C(C)=C/CCCC#CC=O
InChIInChI=1S/C15H20O4/c1-3-11-19-15(18)12-14(17)13(2)9-7-5-4-6-8-10-16/h3,9-10,14,17H,1,4-5,7,11-12H2,2H3/b13-9+
InChIKeyQNVKDYRGQZEABB-UKTHLTGXSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds8

About prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate

prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate (PubChem CID 10901480) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate
PubChem CID10901480
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameprop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate
SMILESC=CCOC(=O)CC(O)/C(C)=C/CCCC#CC=O
InChIInChI=1S/C15H20O4/c1-3-11-19-15(18)12-14(17)13(2)9-7-5-4-6-8-10-16/h3,9-10,14,17H,1,4-5,7,11-12H2,2H3/b13-9+
InChIKeyQNVKDYRGQZEABB-UKTHLTGXSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate?
The IUPAC name of prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate (CID 10901480) is prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate.
What is the SMILES notation for prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate?
The canonical SMILES for prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate is C=CCOC(=O)CC(O)/C(C)=C/CCCC#CC=O.
What is the InChIKey of prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate?
The InChIKey is QNVKDYRGQZEABB-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-11-19-15(18)12-14(17)13(2)9-7-5-4-6-8-10-16/h3,9-10,14,17H,1,4-5,7,11-12H2,2H3/b13-9+.
What are the key properties of prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate?
prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate has a molecular weight of 264.32 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate is sourced from PubChem (CID 10901480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).