2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one

C13H20O2 — CID 175408888

IUPAC2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(OCCC)C1
InChIInChI=1S/C13H20O2/c1-5-6-15-13-8-11(9(2)3)7-12(14)10(13)4/h11H,2,5-8H2,1,3-4H3
InChIKeyGPZCUAWZFRPUJC-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one

2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one (PubChem CID 175408888) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one
PubChem CID175408888
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(OCCC)C1
InChIInChI=1S/C13H20O2/c1-5-6-15-13-8-11(9(2)3)7-12(14)10(13)4/h11H,2,5-8H2,1,3-4H3
InChIKeyGPZCUAWZFRPUJC-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one?
The IUPAC name of 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one (CID 175408888) is 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(OCCC)C1.
What is the InChIKey of 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one?
The InChIKey is GPZCUAWZFRPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-15-13-8-11(9(2)3)7-12(14)10(13)4/h11H,2,5-8H2,1,3-4H3.
What are the key properties of 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one?
2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-prop-1-en-2-yl-3-propoxycyclohex-2-en-1-one is sourced from PubChem (CID 175408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).