4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane

C20H42O2 — CID 152688982

IUPAC4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
SMILESCCCCCCCCC(C(C)(C)C)C(OC)(OC)C(C)(C)C
InChIInChI=1S/C20H42O2/c1-10-11-12-13-14-15-16-17(18(2,3)4)20(21-8,22-9)19(5,6)7/h17H,10-16H2,1-9H3
InChIKeyZPEFNJUZEBNPPZ-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.43
Rot. Bonds10

About 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane

4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane (PubChem CID 152688982) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane.

Molecular Properties

Compound Name4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
PubChem CID152688982
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
SMILESCCCCCCCCC(C(C)(C)C)C(OC)(OC)C(C)(C)C
InChIInChI=1S/C20H42O2/c1-10-11-12-13-14-15-16-17(18(2,3)4)20(21-8,22-9)19(5,6)7/h17H,10-16H2,1-9H3
InChIKeyZPEFNJUZEBNPPZ-UHFFFAOYSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2-tert-butyl-1-methoxy-1-phenyldecyl)benzene
CID 151749731
4-(1,1-dimethoxyethyl)-3,3-dimethyldodecane
CID 150600164
6-(trimethoxymethyl)tridecane
CID 151806345
2-(3-tert-butyl-2-methylundecan-2-yl)oxyethanol
CID 150498499
2-methoxy-2,3-dimethylundecane
CID 150941081
9-tert-butylhenicosane
CID 150708915
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
CID 151299971
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
CID 152731804
2-methoxypropan-2-yl(tridecan-7-yl)diazene
CID 21387067
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol
CID 150797805
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
CID 151672667

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane?
The IUPAC name of 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane (CID 152688982) is 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane.
What is the SMILES notation for 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane?
The canonical SMILES for 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane is CCCCCCCCC(C(C)(C)C)C(OC)(OC)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane?
The InChIKey is ZPEFNJUZEBNPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-10-11-12-13-14-15-16-17(18(2,3)4)20(21-8,22-9)19(5,6)7/h17H,10-16H2,1-9H3.
What are the key properties of 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane?
4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane has a molecular weight of 314.55 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane is sourced from PubChem (CID 152688982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).