2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene

C12H16O — CID 167520850

IUPAC2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene
SMILESC#CCCCOCC1=CCCC=C1
InChIInChI=1S/C12H16O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h1,5,8-9H,3-4,6-7,10-11H2
InChIKeyCJNRJYABHWTAGQ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.69
Rot. Bonds5

About 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene

2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene (PubChem CID 167520850) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene
PubChem CID167520850
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene
SMILESC#CCCCOCC1=CCCC=C1
InChIInChI=1S/C12H16O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h1,5,8-9H,3-4,6-7,10-11H2
InChIKeyCJNRJYABHWTAGQ-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(pent-4-ynoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene (CID 167520850) is 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene is C#CCCCOCC1=CCCC=C1.
What is the InChIKey of 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene?
The InChIKey is CJNRJYABHWTAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h1,5,8-9H,3-4,6-7,10-11H2.
What are the key properties of 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene?
2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene has a molecular weight of 176.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-4-ynoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 167520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).