(2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one

C13H20O2 — CID 134580133

IUPAC(2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one
SMILESC=C/C=C1\CC(OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H20O2/c1-5-6-10-9-11(7-8-12(10)14)15-13(2,3)4/h5-6,11H,1,7-9H2,2-4H3/b10-6+
InChIKeyBZXACFCVKCPKTH-UXBLZVDNSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds2

About (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one

(2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one (PubChem CID 134580133) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one.

Molecular Properties

Compound Name(2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one
PubChem CID134580133
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one
SMILESC=C/C=C1\CC(OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H20O2/c1-5-6-10-9-11(7-8-12(10)14)15-13(2,3)4/h5-6,11H,1,7-9H2,2-4H3/b10-6+
InChIKeyBZXACFCVKCPKTH-UXBLZVDNSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one?
The IUPAC name of (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one (CID 134580133) is (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one.
What is the SMILES notation for (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one?
The canonical SMILES for (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one is C=C/C=C1\CC(OC(C)(C)C)CCC1=O.
What is the InChIKey of (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one?
The InChIKey is BZXACFCVKCPKTH-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-10-9-11(7-8-12(10)14)15-13(2,3)4/h5-6,11H,1,7-9H2,2-4H3/b10-6+.
What are the key properties of (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one?
(2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylidenecyclohexan-1-one is sourced from PubChem (CID 134580133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).