1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane

C34H75NO — CID 157137544

IUPAC1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane
SMILESCC(C)(C)CC(C)(C)C.CC(C)(C)CCOCCC(C)(C)C.CN(CCC(C)(C)C)CCC(C)(C)C
InChIInChI=1S/C13H29N.C12H26O.C9H20/c1-12(2,3)8-10-14(7)11-9-13(4,5)6;1-11(2,3)7-9-13-10-8-12(4,5)6;1-8(2,3)7-9(4,5)6/h8-11H2,1-7H3;7-10H2,1-6H3;7H2,1-6H3
InChIKeyAJUJVSUAMUVBQY-UHFFFAOYSA-N
MW513.98 g/mol
LogP11.13
Rot. Bonds8

About 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane

1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane (PubChem CID 157137544) has the molecular formula C34H75NO and a molecular weight of 513.98 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane
PubChem CID157137544
Molecular FormulaC34H75NO
Molecular Weight513.98 g/mol
Exact Mass513.58
IUPAC Name1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane
SMILESCC(C)(C)CC(C)(C)C.CC(C)(C)CCOCCC(C)(C)C.CN(CCC(C)(C)C)CCC(C)(C)C
InChIInChI=1S/C13H29N.C12H26O.C9H20/c1-12(2,3)8-10-14(7)11-9-13(4,5)6;1-11(2,3)7-9-13-10-8-12(4,5)6;1-8(2,3)7-9(4,5)6/h8-11H2,1-7H3;7-10H2,1-6H3;7H2,1-6H3
InChIKeyAJUJVSUAMUVBQY-UHFFFAOYSA-N
XLogP11.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane (CID 157137544) is 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane is CC(C)(C)CC(C)(C)C.CC(C)(C)CCOCCC(C)(C)C.CN(CCC(C)(C)C)CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane?
The InChIKey is AJUJVSUAMUVBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C12H26O.C9H20/c1-12(2,3)8-10-14(7)11-9-13(4,5)6;1-11(2,3)7-9-13-10-8-12(4,5)6;1-8(2,3)7-9(4,5)6/h8-11H2,1-7H3;7-10H2,1-6H3;7H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane?
1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane has a molecular weight of 513.98 g/mol, XLogP of 11.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;2,2,4,4-tetramethylpentane is sourced from PubChem (CID 157137544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).