(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate

C12H24O5 — CID 23194390

IUPAC(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate
SMILESCOC(O)(OC)C(CCC(C)(C)C)OC(C)=O
InChIInChI=1S/C12H24O5/c1-9(13)17-10(7-8-11(2,3)4)12(14,15-5)16-6/h10,14H,7-8H2,1-6H3
InChIKeyYVIPSXJLGIWXJN-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.68
Rot. Bonds6

About (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate

(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate (PubChem CID 23194390) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate.

Molecular Properties

Compound Name(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate
PubChem CID23194390
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate
SMILESCOC(O)(OC)C(CCC(C)(C)C)OC(C)=O
InChIInChI=1S/C12H24O5/c1-9(13)17-10(7-8-11(2,3)4)12(14,15-5)16-6/h10,14H,7-8H2,1-6H3
InChIKeyYVIPSXJLGIWXJN-UHFFFAOYSA-N
XLogP1.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
(1-amino-4-fluoro-4-methylpentyl) acetate
CID 118005606
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
CID 21451125
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
1,1,1-trimethoxydecan-2-yl acetate
CID 151973856
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
1,1-dimethoxy-2,5,5-trimethylhexan-2-ol
CID 66038611
(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate
CID 135038679
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
2-acetyl-5,5-dimethylhexanoic acid
CID 57063936

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate?
The IUPAC name of (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate (CID 23194390) is (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate.
What is the SMILES notation for (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate?
The canonical SMILES for (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate is COC(O)(OC)C(CCC(C)(C)C)OC(C)=O.
What is the InChIKey of (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate?
The InChIKey is YVIPSXJLGIWXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-9(13)17-10(7-8-11(2,3)4)12(14,15-5)16-6/h10,14H,7-8H2,1-6H3.
What are the key properties of (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate?
(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate has a molecular weight of 248.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate is sourced from PubChem (CID 23194390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).