(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one

C15H28O3 — CID 90360431

IUPAC(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)[C@@](C)(CC)OCCC(C)(CC)OC
InChIInChI=1S/C15H28O3/c1-8-14(5,17-7)10-11-18-15(6,9-2)13(16)12(3)4/h3,8-11H2,1-2,4-7H3/t14?,15-/m1/s1
InChIKeyVHTYQJGHXLUSKX-YSSOQSIOSA-N
MW256.39 g/mol
LogP3.52
Rot. Bonds9

About (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one

(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one (PubChem CID 90360431) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
PubChem CID90360431
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)[C@@](C)(CC)OCCC(C)(CC)OC
InChIInChI=1S/C15H28O3/c1-8-14(5,17-7)10-11-18-15(6,9-2)13(16)12(3)4/h3,8-11H2,1-2,4-7H3/t14?,15-/m1/s1
InChIKeyVHTYQJGHXLUSKX-YSSOQSIOSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-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 (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The IUPAC name of (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one (CID 90360431) is (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one.
What is the SMILES notation for (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The canonical SMILES for (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one is C=C(C)C(=O)[C@@](C)(CC)OCCC(C)(CC)OC.
What is the InChIKey of (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The InChIKey is VHTYQJGHXLUSKX-YSSOQSIOSA-N. The full InChI is InChI=1S/C15H28O3/c1-8-14(5,17-7)10-11-18-15(6,9-2)13(16)12(3)4/h3,8-11H2,1-2,4-7H3/t14?,15-/m1/s1.
What are the key properties of (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one has a molecular weight of 256.39 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one is sourced from PubChem (CID 90360431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).