4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one

C12H24O4 — CID 175753891

IUPAC4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one
SMILESCCC(O)C(=O)CC(OC(C)C)OC(C)C
InChIInChI=1S/C12H24O4/c1-6-10(13)11(14)7-12(15-8(2)3)16-9(4)5/h8-10,12-13H,6-7H2,1-5H3
InChIKeyCHAKAUHQXGUIMU-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.89
Rot. Bonds8

About 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one

4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one (PubChem CID 175753891) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one.

Molecular Properties

Compound Name4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one
PubChem CID175753891
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one
SMILESCCC(O)C(=O)CC(OC(C)C)OC(C)C
InChIInChI=1S/C12H24O4/c1-6-10(13)11(14)7-12(15-8(2)3)16-9(4)5/h8-10,12-13H,6-7H2,1-5H3
InChIKeyCHAKAUHQXGUIMU-UHFFFAOYSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-di(propan-2-yloxy)propanoic acid
CID 87167020
(3S)-1-amino-3-hydroxypentan-2-one
CID 126711962
bis[2,2-di(propan-2-yloxy)ethyl] 2,3-dihydroxybutanedioate
CID 87997473
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
CID 90336510
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882
(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
ethyl 2-hydroxybutanoate
CID 521365
S-methyl 2-hydroxybutanethioate
CID 14398434
1-propan-2-yloxypropyl hexadecanoate
CID 20514421
carbonic acid;2-propan-2-yloxypropane
CID 158018053
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
(2R)-2-hydroxybutanethioic S-acid
CID 87799319

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one?
The IUPAC name of 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one (CID 175753891) is 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one.
What is the SMILES notation for 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one?
The canonical SMILES for 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one is CCC(O)C(=O)CC(OC(C)C)OC(C)C.
What is the InChIKey of 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one?
The InChIKey is CHAKAUHQXGUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-6-10(13)11(14)7-12(15-8(2)3)16-9(4)5/h8-10,12-13H,6-7H2,1-5H3.
What are the key properties of 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one?
4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one has a molecular weight of 232.32 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-di(propan-2-yloxy)hexan-3-one is sourced from PubChem (CID 175753891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).