(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite

C12H26O4S — CID 6421003

IUPAC(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite
SMILESCOCCC(C)COS(=O)OCCCC(C)C
InChIInChI=1S/C12H26O4S/c1-11(2)6-5-8-15-17(13)16-10-12(3)7-9-14-4/h11-12H,5-10H2,1-4H3
InChIKeyCCPSPHSEYNPAQD-UHFFFAOYSA-N
MW266.40 g/mol
LogP2.71
Rot. Bonds11

About (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite

(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite (PubChem CID 6421003) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite.

Molecular Properties

Compound Name(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite
PubChem CID6421003
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite
SMILESCOCCC(C)COS(=O)OCCCC(C)C
InChIInChI=1S/C12H26O4S/c1-11(2)6-5-8-15-17(13)16-10-12(3)7-9-14-4/h11-12H,5-10H2,1-4H3
InChIKeyCCPSPHSEYNPAQD-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxy-2-methylbutyl) undecyl sulfite
CID 6421838
1-methoxy-3,10-dimethylundecane
CID 154134706
1-methoxy-4,8-dimethylnonane
CID 90974533
bis(4-hydroxypentyl) sulfite
CID 155124795
ethane;1-methoxy-3-methylbutane
CID 144580604
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
bis(2-methylbutyl) sulfite
CID 87261553
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
10-methylundecyl hydrogen sulfite
CID 175162504
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
1,11-dimethoxy-2-methylundecane
CID 118982395
bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite?
The IUPAC name of (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite (CID 6421003) is (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite.
What is the SMILES notation for (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite?
The canonical SMILES for (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite is COCCC(C)COS(=O)OCCCC(C)C.
What is the InChIKey of (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite?
The InChIKey is CCPSPHSEYNPAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S/c1-11(2)6-5-8-15-17(13)16-10-12(3)7-9-14-4/h11-12H,5-10H2,1-4H3.
What are the key properties of (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite?
(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite has a molecular weight of 266.40 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylbutyl) 4-methylpentyl sulfite is sourced from PubChem (CID 6421003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).