2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one

C18H22O2 — CID 139255000

IUPAC2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one
SMILESO=C1CCCCC1CC#CCCOCc1ccccc1
InChIInChI=1S/C18H22O2/c19-18-13-7-6-12-17(18)11-5-2-8-14-20-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,6-8,11-15H2
InChIKeyNYUUOOQERTZZRA-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.75
Rot. Bonds5

About 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one

2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one (PubChem CID 139255000) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one
PubChem CID139255000
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one
SMILESO=C1CCCCC1CC#CCCOCc1ccccc1
InChIInChI=1S/C18H22O2/c19-18-13-7-6-12-17(18)11-5-2-8-14-20-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,6-8,11-15H2
InChIKeyNYUUOOQERTZZRA-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one?
The IUPAC name of 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one (CID 139255000) is 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one.
What is the SMILES notation for 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one?
The canonical SMILES for 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one is O=C1CCCCC1CC#CCCOCc1ccccc1.
What is the InChIKey of 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one?
The InChIKey is NYUUOOQERTZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c19-18-13-7-6-12-17(18)11-5-2-8-14-20-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,6-8,11-15H2.
What are the key properties of 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one?
2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one has a molecular weight of 270.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one is sourced from PubChem (CID 139255000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).