[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate

C18H24O3 — CID 22800251

IUPAC[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
SMILESCCCCC[C@H](C#CCOCc1ccccc1)OC(C)=O
InChIInChI=1S/C18H24O3/c1-3-4-6-12-18(21-16(2)19)13-9-14-20-15-17-10-7-5-8-11-17/h5,7-8,10-11,18H,3-4,6,12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyGATOEJCGHUJICY-GOSISDBHSA-N
MW288.39 g/mol
LogP3.72
Rot. Bonds8

About [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate

[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate (PubChem CID 22800251) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
PubChem CID22800251
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
SMILESCCCCC[C@H](C#CCOCc1ccccc1)OC(C)=O
InChIInChI=1S/C18H24O3/c1-3-4-6-12-18(21-16(2)19)13-9-14-20-15-17-10-7-5-8-11-17/h5,7-8,10-11,18H,3-4,6,12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyGATOEJCGHUJICY-GOSISDBHSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217133
(2-hydroxy-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217132
[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate
CID 10502120
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
1-(diethylamino)non-2-yn-4-yl acetate
CID 21317526
1-phenylhex-1-yn-3-yl acetate
CID 3718718
acetic acid;butoxymethylbenzene
CID 139463153
benzyl acetate;dodecane
CID 138609592
1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol
CID 56968385
(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
CID 101175569
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate?
The IUPAC name of [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate (CID 22800251) is [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate.
What is the SMILES notation for [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate?
The canonical SMILES for [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate is CCCCC[C@H](C#CCOCc1ccccc1)OC(C)=O.
What is the InChIKey of [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate?
The InChIKey is GATOEJCGHUJICY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-4-6-12-18(21-16(2)19)13-9-14-20-15-17-10-7-5-8-11-17/h5,7-8,10-11,18H,3-4,6,12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate?
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate has a molecular weight of 288.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate is sourced from PubChem (CID 22800251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).