4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one

C15H28O3 — CID 89307508

IUPAC4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(CC)CO
InChIInChI=1S/C15H28O3/c1-7-14(5,11-16)9-10-18-15(6,8-2)13(17)12(3)4/h16H,3,7-11H2,1-2,4-6H3
InChIKeyCGSRIHPKXAGQTO-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.12
Rot. Bonds9

About 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one

4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one (PubChem CID 89307508) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one
PubChem CID89307508
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(CC)CO
InChIInChI=1S/C15H28O3/c1-7-14(5,11-16)9-10-18-15(6,8-2)13(17)12(3)4/h16H,3,7-11H2,1-2,4-6H3
InChIKeyCGSRIHPKXAGQTO-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.12
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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Related Compounds

[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622
[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate
CID 89426238
acetic acid;2-ethyl-2-methylpropane-1,3-diol
CID 71375567
5-ethoxy-2-ethyl-2-methylpentan-1-ol
CID 66059379
2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
CID 173247855
2-ethyl-5-(2-methoxyethoxy)-2-methylpentan-1-ol
CID 103415225
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
(2S)-2-ethyl-2-methylbutane-1,4-diol
CID 89138945
2,9-diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679
2,11-diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one?
The IUPAC name of 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one (CID 89307508) is 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one?
The canonical SMILES for 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one is C=C(C)C(=O)C(C)(CC)OCCC(C)(CC)CO.
What is the InChIKey of 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one?
The InChIKey is CGSRIHPKXAGQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-7-14(5,11-16)9-10-18-15(6,8-2)13(17)12(3)4/h16H,3,7-11H2,1-2,4-6H3.
What are the key properties of 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one?
4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one has a molecular weight of 256.39 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one is sourced from PubChem (CID 89307508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).