3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one

C13H16O2 — CID 12950342

IUPAC3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one
SMILESC=CCOc1c(C)cc(C)cc(C)c1=O
InChIInChI=1S/C13H16O2/c1-5-6-15-13-11(4)8-9(2)7-10(3)12(13)14/h5,7-8H,1,6H2,2-4H3
InChIKeyXNGRMQNWEJNKLN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.54
Rot. Bonds3

About 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one

3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one (PubChem CID 12950342) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one
PubChem CID12950342
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one
SMILESC=CCOc1c(C)cc(C)cc(C)c1=O
InChIInChI=1S/C13H16O2/c1-5-6-15-13-11(4)8-9(2)7-10(3)12(13)14/h5,7-8H,1,6H2,2-4H3
InChIKeyXNGRMQNWEJNKLN-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.54
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 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one (CID 12950342) is 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one is C=CCOc1c(C)cc(C)cc(C)c1=O.
What is the InChIKey of 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is XNGRMQNWEJNKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-5-6-15-13-11(4)8-9(2)7-10(3)12(13)14/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one?
3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12950342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).