methyl (4S)-4-acetyloxyundec-2-ynoate

C14H22O4 — CID 101477371

IUPACmethyl (4S)-4-acetyloxyundec-2-ynoate
SMILESCCCCCCC[C@@H](C#CC(=O)OC)OC(C)=O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-9-13(18-12(2)15)10-11-14(16)17-3/h13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyYODYJLQNABXIEY-ZDUSSCGKSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds7

About methyl (4S)-4-acetyloxyundec-2-ynoate

methyl (4S)-4-acetyloxyundec-2-ynoate (PubChem CID 101477371) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (4S)-4-acetyloxyundec-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetyloxyundec-2-ynoate
PubChem CID101477371
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (4S)-4-acetyloxyundec-2-ynoate
SMILESCCCCCCC[C@@H](C#CC(=O)OC)OC(C)=O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-9-13(18-12(2)15)10-11-14(16)17-3/h13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyYODYJLQNABXIEY-ZDUSSCGKSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl (4S)-4-acetyloxyundec-2-ynoate?
The IUPAC name of methyl (4S)-4-acetyloxyundec-2-ynoate (CID 101477371) is methyl (4S)-4-acetyloxyundec-2-ynoate.
What is the SMILES notation for methyl (4S)-4-acetyloxyundec-2-ynoate?
The canonical SMILES for methyl (4S)-4-acetyloxyundec-2-ynoate is CCCCCCC[C@@H](C#CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (4S)-4-acetyloxyundec-2-ynoate?
The InChIKey is YODYJLQNABXIEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-8-9-13(18-12(2)15)10-11-14(16)17-3/h13H,4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (4S)-4-acetyloxyundec-2-ynoate?
methyl (4S)-4-acetyloxyundec-2-ynoate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetyloxyundec-2-ynoate is sourced from PubChem (CID 101477371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).