tert-butyl 6-hydroxy-6-methylheptanoate

C12H24O3 — CID 118561760

IUPACtert-butyl 6-hydroxy-6-methylheptanoate
SMILESCC(C)(O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-11(2,3)15-10(13)8-6-7-9-12(4,5)14/h14H,6-9H2,1-5H3
InChIKeyDMOQHZXIDLWKJW-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl 6-hydroxy-6-methylheptanoate

tert-butyl 6-hydroxy-6-methylheptanoate (PubChem CID 118561760) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-6-methylheptanoate
PubChem CID118561760
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl 6-hydroxy-6-methylheptanoate
SMILESCC(C)(O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-11(2,3)15-10(13)8-6-7-9-12(4,5)14/h14H,6-9H2,1-5H3
InChIKeyDMOQHZXIDLWKJW-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
CID 175497841
tert-butyl 7-bromo-6,6-difluoroheptanoate
CID 10780619
tert-butyl 18-chlorooctadecanoate
CID 155896070
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-6-methylheptanoate?
The IUPAC name of tert-butyl 6-hydroxy-6-methylheptanoate (CID 118561760) is tert-butyl 6-hydroxy-6-methylheptanoate.
What is the SMILES notation for tert-butyl 6-hydroxy-6-methylheptanoate?
The canonical SMILES for tert-butyl 6-hydroxy-6-methylheptanoate is CC(C)(O)CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-hydroxy-6-methylheptanoate?
The InChIKey is DMOQHZXIDLWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-11(2,3)15-10(13)8-6-7-9-12(4,5)14/h14H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-hydroxy-6-methylheptanoate?
tert-butyl 6-hydroxy-6-methylheptanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-6-methylheptanoate is sourced from PubChem (CID 118561760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).