[2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate

C20H24O3 — CID 101434093

IUPAC[2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C#CCOCc1ccccc1)C1=CCCCC1
InChIInChI=1S/C20H24O3/c1-17(21)23-20(2,19-12-7-4-8-13-19)14-9-15-22-16-18-10-5-3-6-11-18/h3,5-6,10-12H,4,7-8,13,15-16H2,1-2H3
InChIKeyQYQQHKPXCSIOHC-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.03
Rot. Bonds5

About [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate

[2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate (PubChem CID 101434093) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate
PubChem CID101434093
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C#CCOCc1ccccc1)C1=CCCCC1
InChIInChI=1S/C20H24O3/c1-17(21)23-20(2,19-12-7-4-8-13-19)14-9-15-22-16-18-10-5-3-6-11-18/h3,5-6,10-12H,4,7-8,13,15-16H2,1-2H3
InChIKeyQYQQHKPXCSIOHC-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate
CID 100969639
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-(cyclohexen-1-yl)-2-hydroxy-2-phenylacetic acid
CID 15515052
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
CID 71366688
(2-methyl-1-phenylbut-3-yn-2-yl) acetate
CID 3289917
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
benzyl acetate
CID 8785
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate?
The IUPAC name of [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate (CID 101434093) is [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate.
What is the SMILES notation for [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate?
The canonical SMILES for [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate is CC(=O)OC(C)(C#CCOCc1ccccc1)C1=CCCCC1.
What is the InChIKey of [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate?
The InChIKey is QYQQHKPXCSIOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-17(21)23-20(2,19-12-7-4-8-13-19)14-9-15-22-16-18-10-5-3-6-11-18/h3,5-6,10-12H,4,7-8,13,15-16H2,1-2H3.
What are the key properties of [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate?
[2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexen-1-yl)-5-phenylmethoxypent-3-yn-2-yl] acetate is sourced from PubChem (CID 101434093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).