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

C14H26O3 — CID 89328055

IUPAC4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(O)CC
InChIInChI=1S/C14H26O3/c1-7-13(5,16)9-10-17-14(6,8-2)12(15)11(3)4/h16H,3,7-10H2,1-2,4-6H3
InChIKeyDREDDUOGNWLFGA-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.87
Rot. Bonds8

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

4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one (PubChem CID 89328055) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
PubChem CID89328055
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(O)CC
InChIInChI=1S/C14H26O3/c1-7-13(5,16)9-10-17-14(6,8-2)12(15)11(3)4/h16H,3,7-10H2,1-2,4-6H3
InChIKeyDREDDUOGNWLFGA-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The IUPAC name of 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one (CID 89328055) is 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The canonical SMILES for 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one is C=C(C)C(=O)C(C)(CC)OCCC(C)(O)CC.
What is the InChIKey of 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
The InChIKey is DREDDUOGNWLFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-7-13(5,16)9-10-17-14(6,8-2)12(15)11(3)4/h16H,3,7-10H2,1-2,4-6H3.
What are the key properties of 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one?
4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one has a molecular weight of 242.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one is sourced from PubChem (CID 89328055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).