(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate

C13H26O4 — CID 134597294

IUPAC(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
SMILESCC(C)(O)CCCCC(=O)OC(C)(C)CCO
InChIInChI=1S/C13H26O4/c1-12(2,16)8-6-5-7-11(15)17-13(3,4)9-10-14/h14,16H,5-10H2,1-4H3
InChIKeyFIMQOAWLAPVATE-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.02
Rot. Bonds8

About (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate

(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate (PubChem CID 134597294) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Name(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
PubChem CID134597294
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
SMILESCC(C)(O)CCCCC(=O)OC(C)(C)CCO
InChIInChI=1S/C13H26O4/c1-12(2,16)8-6-5-7-11(15)17-13(3,4)9-10-14/h14,16H,5-10H2,1-4H3
InChIKeyFIMQOAWLAPVATE-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
CID 154973162
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
CID 129212226
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate
CID 59105487
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
CID 139322734

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate?
The IUPAC name of (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate (CID 134597294) is (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate.
What is the SMILES notation for (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate?
The canonical SMILES for (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate is CC(C)(O)CCCCC(=O)OC(C)(C)CCO.
What is the InChIKey of (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate?
The InChIKey is FIMQOAWLAPVATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-12(2,16)8-6-5-7-11(15)17-13(3,4)9-10-14/h14,16H,5-10H2,1-4H3.
What are the key properties of (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate?
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate has a molecular weight of 246.35 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate is sourced from PubChem (CID 134597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).