2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate

C16H28O4 — CID 143963310

IUPAC2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC1CC2(O)CCCC1(O)C2
InChIInChI=1S/C16H28O4/c1-4-14(2,3)13(17)20-9-6-12-10-15(18)7-5-8-16(12,19)11-15/h12,18-19H,4-11H2,1-3H3
InChIKeyVPOFQCLARCJOCE-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.41
Rot. Bonds5

About 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate

2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate (PubChem CID 143963310) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate
PubChem CID143963310
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC1CC2(O)CCCC1(O)C2
InChIInChI=1S/C16H28O4/c1-4-14(2,3)13(17)20-9-6-12-10-15(18)7-5-8-16(12,19)11-15/h12,18-19H,4-11H2,1-3H3
InChIKeyVPOFQCLARCJOCE-UHFFFAOYSA-N
XLogP2.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
CID 158330900
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate
CID 59817118
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 71004713
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate (CID 143963310) is 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC1CC2(O)CCCC1(O)C2.
What is the InChIKey of 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate?
The InChIKey is VPOFQCLARCJOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-14(2,3)13(17)20-9-6-12-10-15(18)7-5-8-16(12,19)11-15/h12,18-19H,4-11H2,1-3H3.
What are the key properties of 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate?
2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 284.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dihydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 143963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).