(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate

C23H32O4 — CID 46217133

IUPAC(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
SMILESCC(=O)C#CC(CCCCCCCCCOCc1ccccc1)OC(C)=O
InChIInChI=1S/C23H32O4/c1-20(24)16-17-23(27-21(2)25)15-11-6-4-3-5-7-12-18-26-19-22-13-9-8-10-14-22/h8-10,13-14,23H,3-7,11-12,15,18-19H2,1-2H3
InChIKeyCJLPJXHQQLLAQZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.85
Rot. Bonds13

About (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate

(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate (PubChem CID 46217133) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate.

Molecular Properties

Compound Name(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
PubChem CID46217133
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
SMILESCC(=O)C#CC(CCCCCCCCCOCc1ccccc1)OC(C)=O
InChIInChI=1S/C23H32O4/c1-20(24)16-17-23(27-21(2)25)15-11-6-4-3-5-7-12-18-26-19-22-13-9-8-10-14-22/h8-10,13-14,23H,3-7,11-12,15,18-19H2,1-2H3
InChIKeyCJLPJXHQQLLAQZ-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.85
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217132
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
CID 18647593
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
acetic acid;butoxymethylbenzene
CID 139463153
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534

Frequently Asked Questions

What is the IUPAC name of (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate?
The IUPAC name of (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate (CID 46217133) is (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate.
What is the SMILES notation for (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate?
The canonical SMILES for (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate is CC(=O)C#CC(CCCCCCCCCOCc1ccccc1)OC(C)=O.
What is the InChIKey of (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate?
The InChIKey is CJLPJXHQQLLAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-20(24)16-17-23(27-21(2)25)15-11-6-4-3-5-7-12-18-26-19-22-13-9-8-10-14-22/h8-10,13-14,23H,3-7,11-12,15,18-19H2,1-2H3.
What are the key properties of (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate?
(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate has a molecular weight of 372.51 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate is sourced from PubChem (CID 46217133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).