(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one

C11H18O2 — CID 134870491

IUPAC(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one
SMILESCO/C=C/C(C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C11H18O2/c1-9(6-7-13-2)10-4-3-5-11(12)8-10/h6-7,9-10H,3-5,8H2,1-2H3/b7-6+/t9?,10-/m1/s1
InChIKeyWGJREGRWAMPZAQ-NBASYVHMSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds3

About (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one

(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one (PubChem CID 134870491) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one
PubChem CID134870491
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one
SMILESCO/C=C/C(C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C11H18O2/c1-9(6-7-13-2)10-4-3-5-11(12)8-10/h6-7,9-10H,3-5,8H2,1-2H3/b7-6+/t9?,10-/m1/s1
InChIKeyWGJREGRWAMPZAQ-NBASYVHMSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one?
The IUPAC name of (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one (CID 134870491) is (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one?
The canonical SMILES for (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one is CO/C=C/C(C)[C@@H]1CCCC(=O)C1.
What is the InChIKey of (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one?
The InChIKey is WGJREGRWAMPZAQ-NBASYVHMSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(6-7-13-2)10-4-3-5-11(12)8-10/h6-7,9-10H,3-5,8H2,1-2H3/b7-6+/t9?,10-/m1/s1.
What are the key properties of (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one?
(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one has a molecular weight of 182.26 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 (3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 134870491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).