4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene

C13H18O — CID 14096920

IUPAC4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene
SMILESC#CCOCC1=CCC(C(=C)C)CC1
InChIInChI=1S/C13H18O/c1-4-9-14-10-12-5-7-13(8-6-12)11(2)3/h1,5,13H,2,6-10H2,3H3
InChIKeyLFWWAJSXFMTIOY-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.94
Rot. Bonds4

About 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene

4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene (PubChem CID 14096920) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene.

Molecular Properties

Compound Name4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene
PubChem CID14096920
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene
SMILESC#CCOCC1=CCC(C(=C)C)CC1
InChIInChI=1S/C13H18O/c1-4-9-14-10-12-5-7-13(8-6-12)11(2)3/h1,5,13H,2,6-10H2,3H3
InChIKeyLFWWAJSXFMTIOY-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene?
The IUPAC name of 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene (CID 14096920) is 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene.
What is the SMILES notation for 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene?
The canonical SMILES for 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene is C#CCOCC1=CCC(C(=C)C)CC1.
What is the InChIKey of 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene?
The InChIKey is LFWWAJSXFMTIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-9-14-10-12-5-7-13(8-6-12)11(2)3/h1,5,13H,2,6-10H2,3H3.
What are the key properties of 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene?
4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene has a molecular weight of 190.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene is sourced from PubChem (CID 14096920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).