5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane

C92H196 — CID 157082201

IUPAC5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane
SMILESCCCCC(CC)C(C)(C)C.CCCCC(CCCC)C(C)(C)C.CCCCCCC(CCCC)C(C)(C)C.CCCCCCC(CCCC)CC(C)(C)C.CCCCCCC(CCCCCC)C(C)(C)C.CCCCCCCCC(CCCCCC)CC(C)(C)C
InChIInChI=1S/C20H42.C17H36.C16H34.C15H32.C13H28.C11H24/c1-6-8-10-12-13-15-17-19(18-20(3,4)5)16-14-11-9-7-2;1-6-8-10-12-14-16(17(3,4)5)15-13-11-9-7-2;1-6-8-10-11-13-15(12-9-7-2)14-16(3,4)5;1-6-8-10-11-13-14(12-9-7-2)15(3,4)5;1-6-8-10-12(11-9-7-2)13(3,4)5;1-6-8-9-10(7-2)11(3,4)5/h19H,6-18H2,1-5H3;16H,6-15H2,1-5H3;15H,6-14H2,1-5H3;14H,6-13H2,1-5H3;12H,6-11H2,1-5H3;10H,6-9H2,1-5H3
InChIKeyADRIFWRYQWYOOJ-UHFFFAOYSA-N
MW1302.58 g/mol
LogP35.64
Rot. Bonds50

About 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane

5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane (PubChem CID 157082201) has the molecular formula C92H196 and a molecular weight of 1302.58 g/mol. Its IUPAC name is 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane.

Molecular Properties

Compound Name5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane
PubChem CID157082201
Molecular FormulaC92H196
Molecular Weight1302.58 g/mol
Exact Mass1301.53
IUPAC Name5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane
SMILESCCCCC(CC)C(C)(C)C.CCCCC(CCCC)C(C)(C)C.CCCCCCC(CCCC)C(C)(C)C.CCCCCCC(CCCC)CC(C)(C)C.CCCCCCC(CCCCCC)C(C)(C)C.CCCCCCCCC(CCCCCC)CC(C)(C)C
InChIInChI=1S/C20H42.C17H36.C16H34.C15H32.C13H28.C11H24/c1-6-8-10-12-13-15-17-19(18-20(3,4)5)16-14-11-9-7-2;1-6-8-10-12-14-16(17(3,4)5)15-13-11-9-7-2;1-6-8-10-11-13-15(12-9-7-2)14-16(3,4)5;1-6-8-10-11-13-14(12-9-7-2)15(3,4)5;1-6-8-10-12(11-9-7-2)13(3,4)5;1-6-8-9-10(7-2)11(3,4)5/h19H,6-18H2,1-5H3;16H,6-15H2,1-5H3;15H,6-14H2,1-5H3;14H,6-13H2,1-5H3;12H,6-11H2,1-5H3;10H,6-9H2,1-5H3
InChIKeyADRIFWRYQWYOOJ-UHFFFAOYSA-N
XLogP35.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds50
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.58
LogP ≤ 535.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane with MolForge

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Related Compounds

9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;methane
CID 165097427
5-tert-butyldecane;4-tert-butyl-2,6-dimethylheptane;9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane
CID 157410601
9-tert-butyl-14-octyldocosane
CID 166495626
4-ethyl-2,2-dimethylundecane
CID 57148290
9-tert-butylhenicosane
CID 150708915
6-tert-butylundecane
CID 90714582
3-ethyl-2,2-dimethylheptane
CID 20686447
(3R)-3-(2,2-dimethylpropyl)octan-1-ol
CID 118887517
29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane
CID 91395419
4-tert-butyldecane-1-thiol
CID 88900785
benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)
CID 159662635
3-ethyl-2-methylundecan-2-ol
CID 91236413

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane?
The IUPAC name of 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane (CID 157082201) is 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane.
What is the SMILES notation for 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane?
The canonical SMILES for 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane is CCCCC(CC)C(C)(C)C.CCCCC(CCCC)C(C)(C)C.CCCCCCC(CCCC)C(C)(C)C.CCCCCCC(CCCC)CC(C)(C)C.CCCCCCC(CCCCCC)C(C)(C)C.CCCCCCCCC(CCCCCC)CC(C)(C)C.
What is the InChIKey of 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane?
The InChIKey is ADRIFWRYQWYOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C17H36.C16H34.C15H32.C13H28.C11H24/c1-6-8-10-12-13-15-17-19(18-20(3,4)5)16-14-11-9-7-2;1-6-8-10-12-14-16(17(3,4)5)15-13-11-9-7-2;1-6-8-10-11-13-15(12-9-7-2)14-16(3,4)5;1-6-8-10-11-13-14(12-9-7-2)15(3,4)5;1-6-8-10-12(11-9-7-2)13(3,4)5;1-6-8-9-10(7-2)11(3,4)5/h19H,6-18H2,1-5H3;16H,6-15H2,1-5H3;15H,6-14H2,1-5H3;14H,6-13H2,1-5H3;12H,6-11H2,1-5H3;10H,6-9H2,1-5H3.
What are the key properties of 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane?
5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane has a molecular weight of 1302.58 g/mol, XLogP of 35.64, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane is sourced from PubChem (CID 157082201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).