2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate

C36H72O11 — CID 159079302

IUPAC2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCCCC(CC)OCCOC(=O)C(C)CC
InChIInChI=1S/C14H28O3.C9H18O4.C7H14O2.C6H12O2/c1-5-8-9-13(7-3)16-10-11-17-14(15)12(4)6-2;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h12-13H,5-11H2,1-4H3;7,10-11H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyKAQQURCTRRINKO-UHFFFAOYSA-N
MW680.96 g/mol
LogP6.98
Rot. Bonds19

About 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate

2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 159079302) has the molecular formula C36H72O11 and a molecular weight of 680.96 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
PubChem CID159079302
Molecular FormulaC36H72O11
Molecular Weight680.96 g/mol
Exact Mass680.51
IUPAC Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCCCC(CC)OCCOC(=O)C(C)CC
InChIInChI=1S/C14H28O3.C9H18O4.C7H14O2.C6H12O2/c1-5-8-9-13(7-3)16-10-11-17-14(15)12(4)6-2;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h12-13H,5-11H2,1-4H3;7,10-11H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyKAQQURCTRRINKO-UHFFFAOYSA-N
XLogP6.98
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate (CID 159079302) is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCCCC(CC)OCCOC(=O)C(C)CC.
What is the InChIKey of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
The InChIKey is KAQQURCTRRINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.C9H18O4.C7H14O2.C6H12O2/c1-5-8-9-13(7-3)16-10-11-17-14(15)12(4)6-2;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h12-13H,5-11H2,1-4H3;7,10-11H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate?
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 680.96 g/mol, XLogP of 6.98, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159079302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).