3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one

C13H18O2 — CID 70016434

IUPAC3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(OC)C(C=C(C)C)CC1=O
InChIInChI=1S/C13H18O2/c1-5-6-11-12(14)8-10(7-9(2)3)13(11)15-4/h5,7,10H,1,6,8H2,2-4H3
InChIKeyOWQBSHGBKOTWOX-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.02
Rot. Bonds4

About 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one

3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 70016434) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID70016434
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(OC)C(C=C(C)C)CC1=O
InChIInChI=1S/C13H18O2/c1-5-6-11-12(14)8-10(7-9(2)3)13(11)15-4/h5,7,10H,1,6,8H2,2-4H3
InChIKeyOWQBSHGBKOTWOX-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one (CID 70016434) is 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=C(OC)C(C=C(C)C)CC1=O.
What is the InChIKey of 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is OWQBSHGBKOTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-11-12(14)8-10(7-9(2)3)13(11)15-4/h5,7,10H,1,6,8H2,2-4H3.
What are the key properties of 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one?
3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-methylprop-1-enyl)-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 70016434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).