(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one

C16H20O2 — CID 68642663

IUPAC(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
SMILESCC(C)Oc1cccc(/C=C2\CCCCC2=O)c1
InChIInChI=1S/C16H20O2/c1-12(2)18-15-8-5-6-13(11-15)10-14-7-3-4-9-16(14)17/h5-6,8,10-12H,3-4,7,9H2,1-2H3/b14-10+
InChIKeyAARUJDZXAOQZLT-GXDHUFHOSA-N
MW244.33 g/mol
LogP4.00
Rot. Bonds3

About (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one

(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642663) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
PubChem CID68642663
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
SMILESCC(C)Oc1cccc(/C=C2\CCCCC2=O)c1
InChIInChI=1S/C16H20O2/c1-12(2)18-15-8-5-6-13(11-15)10-14-7-3-4-9-16(14)17/h5-6,8,10-12H,3-4,7,9H2,1-2H3/b14-10+
InChIKeyAARUJDZXAOQZLT-GXDHUFHOSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.00
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)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one (CID 68642663) is (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one is CC(C)Oc1cccc(/C=C2\CCCCC2=O)c1.
What is the InChIKey of (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is AARUJDZXAOQZLT-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H20O2/c1-12(2)18-15-8-5-6-13(11-15)10-14-7-3-4-9-16(14)17/h5-6,8,10-12H,3-4,7,9H2,1-2H3/b14-10+.
What are the key properties of (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one?
(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).