[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate

C17H22O2 — CID 101253870

IUPAC[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
SMILESC#C[C@@H](CCCCC)OC(=O)[C@H](C)c1ccccc1
InChIInChI=1S/C17H22O2/c1-4-6-8-13-16(5-2)19-17(18)14(3)15-11-9-7-10-12-15/h2,7,9-12,14,16H,4,6,8,13H2,1,3H3/t14-,16+/m1/s1
InChIKeyLDSDQHFHXJMDMZ-ZBFHGGJFSA-N
MW258.36 g/mol
LogP3.92
Rot. Bonds7

About [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate

[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate (PubChem CID 101253870) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
PubChem CID101253870
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
SMILESC#C[C@@H](CCCCC)OC(=O)[C@H](C)c1ccccc1
InChIInChI=1S/C17H22O2/c1-4-6-8-13-16(5-2)19-17(18)14(3)15-11-9-7-10-12-15/h2,7,9-12,14,16H,4,6,8,13H2,1,3H3/t14-,16+/m1/s1
InChIKeyLDSDQHFHXJMDMZ-ZBFHGGJFSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
pentyl (2S)-2-phenylpropanoate
CID 70845237
1-phenylpropyl 2-phenylpropanoate
CID 174489936
ethyl (2S)-2-phenylpropanoate
CID 7204861
propan-2-yl 2-phenylheptanoate
CID 11075819
bis(3-phenyldecyl) carbonate
CID 67180027
1-phenylethyl 2-methyloctanoate
CID 121241177
octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
CID 150364577
2-phenylheptyl hydrogen carbonate
CID 67179630
propyl (2R)-2-phenylpropanoate
CID 14926551
1-phenylethyl 2-butyloctanoate
CID 129279140
bis(1-phenyloctyl) carbonate
CID 67179048

Frequently Asked Questions

What is the IUPAC name of [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate?
The IUPAC name of [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate (CID 101253870) is [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate.
What is the SMILES notation for [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate?
The canonical SMILES for [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate is C#C[C@@H](CCCCC)OC(=O)[C@H](C)c1ccccc1.
What is the InChIKey of [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate?
The InChIKey is LDSDQHFHXJMDMZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-6-8-13-16(5-2)19-17(18)14(3)15-11-9-7-10-12-15/h2,7,9-12,14,16H,4,6,8,13H2,1,3H3/t14-,16+/m1/s1.
What are the key properties of [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate?
[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate has a molecular weight of 258.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate is sourced from PubChem (CID 101253870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).