butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid

C15H30O9 — CID 87076072

IUPACbutane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
SMILESCC(C)(CO)COC(=O)CCCCC(=O)O.OCCCC(O)(O)O
InChIInChI=1S/C11H20O5.C4H10O4/c1-11(2,7-12)8-16-10(15)6-4-3-5-9(13)14;5-3-1-2-4(6,7)8/h12H,3-8H2,1-2H3,(H,13,14);5-8H,1-3H2
InChIKeyJZCKDSRCDJKTQH-UHFFFAOYSA-N
MW354.40 g/mol
LogP-0.42
Rot. Bonds11

About butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid

butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid (PubChem CID 87076072) has the molecular formula C15H30O9 and a molecular weight of 354.40 g/mol. Its IUPAC name is butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Namebutane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
PubChem CID87076072
Molecular FormulaC15H30O9
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Namebutane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
SMILESCC(C)(CO)COC(=O)CCCCC(=O)O.OCCCC(O)(O)O
InChIInChI=1S/C11H20O5.C4H10O4/c1-11(2,7-12)8-16-10(15)6-4-3-5-9(13)14;5-3-1-2-4(6,7)8/h12H,3-8H2,1-2H3,(H,13,14);5-8H,1-3H2
InChIKeyJZCKDSRCDJKTQH-UHFFFAOYSA-N
XLogP-0.42
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
CID 90713784
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801

Frequently Asked Questions

What is the IUPAC name of butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid?
The IUPAC name of butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid (CID 87076072) is butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid.
What is the SMILES notation for butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid?
The canonical SMILES for butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid is CC(C)(CO)COC(=O)CCCCC(=O)O.OCCCC(O)(O)O.
What is the InChIKey of butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid?
The InChIKey is JZCKDSRCDJKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5.C4H10O4/c1-11(2,7-12)8-16-10(15)6-4-3-5-9(13)14;5-3-1-2-4(6,7)8/h12H,3-8H2,1-2H3,(H,13,14);5-8H,1-3H2.
What are the key properties of butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid?
butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid has a molecular weight of 354.40 g/mol, XLogP of -0.42, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid is sourced from PubChem (CID 87076072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).