2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid

C18H36O4S — CID 175497841

IUPAC2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCC(C)(C)S(=O)O
InChIInChI=1S/C18H36O4S/c1-17(2,3)22-16(19)14-12-10-8-6-7-9-11-13-15-18(4,5)23(20)21/h6-15H2,1-5H3,(H,20,21)
InChIKeyJRXLCCVLHQQZQR-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.23
Rot. Bonds12

About 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid

2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid (PubChem CID 175497841) has the molecular formula C18H36O4S and a molecular weight of 348.55 g/mol. Its IUPAC name is 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid.

Molecular Properties

Compound Name2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
PubChem CID175497841
Molecular FormulaC18H36O4S
Molecular Weight348.55 g/mol
Exact Mass348.23
IUPAC Name2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCC(C)(C)S(=O)O
InChIInChI=1S/C18H36O4S/c1-17(2,3)22-16(19)14-12-10-8-6-7-9-11-13-15-18(4,5)23(20)21/h6-15H2,1-5H3,(H,20,21)
InChIKeyJRXLCCVLHQQZQR-UHFFFAOYSA-N
XLogP5.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
ditert-butyl pentanedioate
CID 3016405
4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
CID 90870999
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
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
tert-butyl 12-chlorododecanoate
CID 155893322
butane;tert-butyl nonanoate
CID 175191905

Frequently Asked Questions

What is the IUPAC name of 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid?
The IUPAC name of 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid (CID 175497841) is 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid.
What is the SMILES notation for 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid?
The canonical SMILES for 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid is CC(C)(C)OC(=O)CCCCCCCCCCC(C)(C)S(=O)O.
What is the InChIKey of 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid?
The InChIKey is JRXLCCVLHQQZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4S/c1-17(2,3)22-16(19)14-12-10-8-6-7-9-11-13-15-18(4,5)23(20)21/h6-15H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid?
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid has a molecular weight of 348.55 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid is sourced from PubChem (CID 175497841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).