(4-methoxy-2-methylbutyl) undecyl sulfite

C17H36O4S — CID 6421838

IUPAC(4-methoxy-2-methylbutyl) undecyl sulfite
SMILESCCCCCCCCCCCOS(=O)OCC(C)CCOC
InChIInChI=1S/C17H36O4S/c1-4-5-6-7-8-9-10-11-12-14-20-22(18)21-16-17(2)13-15-19-3/h17H,4-16H2,1-3H3
InChIKeyDCEDVLBQHUXOLF-UHFFFAOYSA-N
MW336.54 g/mol
LogP4.80
Rot. Bonds17

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

(4-methoxy-2-methylbutyl) undecyl sulfite (PubChem CID 6421838) has the molecular formula C17H36O4S and a molecular weight of 336.54 g/mol. Its IUPAC name is (4-methoxy-2-methylbutyl) undecyl sulfite.

Molecular Properties

Compound Name(4-methoxy-2-methylbutyl) undecyl sulfite
PubChem CID6421838
Molecular FormulaC17H36O4S
Molecular Weight336.54 g/mol
Exact Mass336.23
IUPAC Name(4-methoxy-2-methylbutyl) undecyl sulfite
SMILESCCCCCCCCCCCOS(=O)OCC(C)CCOC
InChIInChI=1S/C17H36O4S/c1-4-5-6-7-8-9-10-11-12-14-20-22(18)21-16-17(2)13-15-19-3/h17H,4-16H2,1-3H3
InChIKeyDCEDVLBQHUXOLF-UHFFFAOYSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-2-methylbutyl) 4-methylpentyl sulfite
CID 6421003
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
butyl tetradecyl sulfite
CID 6420804
butyl pentyl sulfite
CID 6420768
ethyl hexyl sulfite
CID 87282770
1-methoxy-8,14,20-trimethylnonacosane
CID 155293079
1-methoxy-2-methyldecane
CID 13444249
1-methoxy-2,12-dimethyldocosane
CID 91752253
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
decyl prop-2-ynyl sulfite
CID 98531560
chloro octyl sulfite
CID 19822778

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylbutyl) undecyl sulfite?
The IUPAC name of (4-methoxy-2-methylbutyl) undecyl sulfite (CID 6421838) is (4-methoxy-2-methylbutyl) undecyl sulfite.
What is the SMILES notation for (4-methoxy-2-methylbutyl) undecyl sulfite?
The canonical SMILES for (4-methoxy-2-methylbutyl) undecyl sulfite is CCCCCCCCCCCOS(=O)OCC(C)CCOC.
What is the InChIKey of (4-methoxy-2-methylbutyl) undecyl sulfite?
The InChIKey is DCEDVLBQHUXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4S/c1-4-5-6-7-8-9-10-11-12-14-20-22(18)21-16-17(2)13-15-19-3/h17H,4-16H2,1-3H3.
What are the key properties of (4-methoxy-2-methylbutyl) undecyl sulfite?
(4-methoxy-2-methylbutyl) undecyl sulfite has a molecular weight of 336.54 g/mol, XLogP of 4.80, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylbutyl) undecyl sulfite is sourced from PubChem (CID 6421838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).