(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane

C16H34O3 — CID 134895103

IUPAC(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane
SMILESCC[C@H](C)COC(OC[C@@H](C)CC)OC[C@@H](C)CC
InChIInChI=1S/C16H34O3/c1-7-13(4)10-17-16(18-11-14(5)8-2)19-12-15(6)9-3/h13-16H,7-12H2,1-6H3/t13-,14-,15-/m0/s1
InChIKeyXKMAFGGHMWAKAZ-KKUMJFAQSA-N
MW274.44 g/mol
LogP4.46
Rot. Bonds12

About (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane

(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane (PubChem CID 134895103) has the molecular formula C16H34O3 and a molecular weight of 274.44 g/mol. Its IUPAC name is (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane.

Molecular Properties

Compound Name(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane
PubChem CID134895103
Molecular FormulaC16H34O3
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Name(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane
SMILESCC[C@H](C)COC(OC[C@@H](C)CC)OC[C@@H](C)CC
InChIInChI=1S/C16H34O3/c1-7-13(4)10-17-16(18-11-14(5)8-2)19-12-15(6)9-3/h13-16H,7-12H2,1-6H3/t13-,14-,15-/m0/s1
InChIKeyXKMAFGGHMWAKAZ-KKUMJFAQSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane 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

2-methyl-1-pentan-3-yloxybutane
CID 23377308
ethane;2-methyl-1-propan-2-yloxybutane
CID 143253111
2-methyl-1-(2-methylbutoxy)butane
CID 4584641
1-(1-butoxyethoxy)-2-methylbutane
CID 90476041
[2-methylbutoxymethoxy(phosphanyl)methyl]phosphane
CID 58625661
(3S)-3-(2-methylbutoxy)butan-1-ol
CID 87892017
(2S)-2-[(2S)-2-methylbutoxy]propanoic acid
CID 150908774
3-(2-methylbutoxy)butan-1-ol
CID 87892018
methane;1-methoxy-2-methylbutane
CID 159281556
ethane;1-methoxy-2-methylbutane;propane
CID 143686071
1,2-bis(2-methylbutoxy)hexane
CID 71465095
2-methylbutoxymethanethiol
CID 129171178

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane?
The IUPAC name of (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane (CID 134895103) is (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane.
What is the SMILES notation for (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane?
The canonical SMILES for (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane is CC[C@H](C)COC(OC[C@@H](C)CC)OC[C@@H](C)CC.
What is the InChIKey of (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane?
The InChIKey is XKMAFGGHMWAKAZ-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H34O3/c1-7-13(4)10-17-16(18-11-14(5)8-2)19-12-15(6)9-3/h13-16H,7-12H2,1-6H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane?
(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane has a molecular weight of 274.44 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane is sourced from PubChem (CID 134895103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).