5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene

C13H18O — CID 45091432

IUPAC5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene
SMILESC#CCCC1(OCC=C)CCC=C1C
InChIInChI=1S/C13H18O/c1-4-6-9-13(14-11-5-2)10-7-8-12(13)3/h1,5,8H,2,6-7,9-11H2,3H3
InChIKeyWQYLQSHDYFQGRN-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.08
Rot. Bonds5

About 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene

5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene (PubChem CID 45091432) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene.

Molecular Properties

Compound Name5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene
PubChem CID45091432
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene
SMILESC#CCCC1(OCC=C)CCC=C1C
InChIInChI=1S/C13H18O/c1-4-6-9-13(14-11-5-2)10-7-8-12(13)3/h1,5,8H,2,6-7,9-11H2,3H3
InChIKeyWQYLQSHDYFQGRN-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene?
The IUPAC name of 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene (CID 45091432) is 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene.
What is the SMILES notation for 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene?
The canonical SMILES for 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene is C#CCCC1(OCC=C)CCC=C1C.
What is the InChIKey of 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene?
The InChIKey is WQYLQSHDYFQGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-6-9-13(14-11-5-2)10-7-8-12(13)3/h1,5,8H,2,6-7,9-11H2,3H3.
What are the key properties of 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene?
5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene has a molecular weight of 190.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-1-methyl-5-prop-2-enoxycyclopentene is sourced from PubChem (CID 45091432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).