4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate

C50H96O13S-2 — CID 159372322

IUPAC4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate
SMILESCC(C)(C)CC(CCOC(=O)C(C)(C)C)S(=O)(=O)[O-].CC(C)(C)CCC(CCOC(=O)C(C)(C)C)C(=O)[O-].CC(C)(C)CCCOC(=O)C(C)(C)C.CC(C)(C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O4.C13H26O5S.C12H24O2.C10H20O2/c1-14(2,3)9-7-11(12(16)17)8-10-19-13(18)15(4,5)6;1-12(2,3)9-10(19(15,16)17)7-8-18-11(14)13(4,5)6;1-11(2,3)8-7-9-14-10(13)12(4,5)6;1-9(2,3)7-12-8(11)10(4,5)6/h11H,7-10H2,1-6H3,(H,16,17);10H,7-9H2,1-6H3,(H,15,16,17);7-9H2,1-6H3;7H2,1-6H3/p-2
InChIKeyLJWYCVFOACUINW-UHFFFAOYSA-L
MW937.37 g/mol
LogP10.50
Rot. Bonds15

About 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate

4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate (PubChem CID 159372322) has the molecular formula C50H96O13S-2 and a molecular weight of 937.37 g/mol. Its IUPAC name is 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate
PubChem CID159372322
Molecular FormulaC50H96O13S-2
Molecular Weight937.37 g/mol
Exact Mass936.66
IUPAC Name4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate
SMILESCC(C)(C)CC(CCOC(=O)C(C)(C)C)S(=O)(=O)[O-].CC(C)(C)CCC(CCOC(=O)C(C)(C)C)C(=O)[O-].CC(C)(C)CCCOC(=O)C(C)(C)C.CC(C)(C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O4.C13H26O5S.C12H24O2.C10H20O2/c1-14(2,3)9-7-11(12(16)17)8-10-19-13(18)15(4,5)6;1-12(2,3)9-10(19(15,16)17)7-8-18-11(14)13(4,5)6;1-11(2,3)8-7-9-14-10(13)12(4,5)6;1-9(2,3)7-12-8(11)10(4,5)6/h11H,7-10H2,1-6H3,(H,16,17);10H,7-9H2,1-6H3,(H,15,16,17);7-9H2,1-6H3;7H2,1-6H3/p-2
InChIKeyLJWYCVFOACUINW-UHFFFAOYSA-L
XLogP10.50
TPSA202.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.37
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate?
The IUPAC name of 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate (CID 159372322) is 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate?
The canonical SMILES for 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate is CC(C)(C)CC(CCOC(=O)C(C)(C)C)S(=O)(=O)[O-].CC(C)(C)CCC(CCOC(=O)C(C)(C)C)C(=O)[O-].CC(C)(C)CCCOC(=O)C(C)(C)C.CC(C)(C)COC(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate?
The InChIKey is LJWYCVFOACUINW-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H28O4.C13H26O5S.C12H24O2.C10H20O2/c1-14(2,3)9-7-11(12(16)17)8-10-19-13(18)15(4,5)6;1-12(2,3)9-10(19(15,16)17)7-8-18-11(14)13(4,5)6;1-11(2,3)8-7-9-14-10(13)12(4,5)6;1-9(2,3)7-12-8(11)10(4,5)6/h11H,7-10H2,1-6H3,(H,16,17);10H,7-9H2,1-6H3,(H,15,16,17);7-9H2,1-6H3;7H2,1-6H3/p-2.
What are the key properties of 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate?
4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate has a molecular weight of 937.37 g/mol, XLogP of 10.50, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159372322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).