(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate

C13H24O4S — CID 59269951

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCSCC(C)(C)C(=O)OC
InChIInChI=1S/C13H24O4S/c1-7-12(2,3)11(15)17-9-18-8-13(4,5)10(14)16-6/h7-9H2,1-6H3
InChIKeyQQDKBLQRHZILGC-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.86
Rot. Bonds7

About (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate

(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate (PubChem CID 59269951) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate
PubChem CID59269951
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCSCC(C)(C)C(=O)OC
InChIInChI=1S/C13H24O4S/c1-7-12(2,3)11(15)17-9-18-8-13(4,5)10(14)16-6/h7-9H2,1-6H3
InChIKeyQQDKBLQRHZILGC-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 2,2-dimethylbutanoate
CID 161256043
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
CID 79630231
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
CID 91036824
iodomethyl 2,2-dimethylbutanoate
CID 14459667
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
ethyl 2,2-dimethylbutanoate
CID 20744002
2,2-dimethylbutaneperoxoate
CID 171460044
N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride
CID 159884591

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate (CID 59269951) is (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCSCC(C)(C)C(=O)OC.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate?
The InChIKey is QQDKBLQRHZILGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-7-12(2,3)11(15)17-9-18-8-13(4,5)10(14)16-6/h7-9H2,1-6H3.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate?
(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59269951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).