6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane

C46H94 — CID 123872312

IUPAC6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane
SMILESCCCC(C)(C)C(CC(C)C(C)C)(C(C)C(C)(C)C(C)(C)C(C)(C)C(C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C46H94/c1-29-30-38(13,14)46(31-33(4)32(2)3,45(27,28)44(25,26)42(21,22)37(10,11)12)35(6)41(19,20)43(23,24)40(17,18)34(5)39(15,16)36(7,8)9/h32-35H,29-31H2,1-28H3
InChIKeyLTSDLNBWOIUYOV-UHFFFAOYSA-N
MW647.26 g/mol
LogP16.03
Rot. Bonds15

About 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane

6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane (PubChem CID 123872312) has the molecular formula C46H94 and a molecular weight of 647.26 g/mol. Its IUPAC name is 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane.

Molecular Properties

Compound Name6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane
PubChem CID123872312
Molecular FormulaC46H94
Molecular Weight647.26 g/mol
Exact Mass646.74
IUPAC Name6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane
SMILESCCCC(C)(C)C(CC(C)C(C)C)(C(C)C(C)(C)C(C)(C)C(C)(C)C(C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C46H94/c1-29-30-38(13,14)46(31-33(4)32(2)3,45(27,28)44(25,26)42(21,22)37(10,11)12)35(6)41(19,20)43(23,24)40(17,18)34(5)39(15,16)36(7,8)9/h32-35H,29-31H2,1-28H3
InChIKeyLTSDLNBWOIUYOV-UHFFFAOYSA-N
XLogP16.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.26
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane?
The IUPAC name of 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane (CID 123872312) is 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane.
What is the SMILES notation for 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane?
The canonical SMILES for 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane is CCCC(C)(C)C(CC(C)C(C)C)(C(C)C(C)(C)C(C)(C)C(C)(C)C(C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane?
The InChIKey is LTSDLNBWOIUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94/c1-29-30-38(13,14)46(31-33(4)32(2)3,45(27,28)44(25,26)42(21,22)37(10,11)12)35(6)41(19,20)43(23,24)40(17,18)34(5)39(15,16)36(7,8)9/h32-35H,29-31H2,1-28H3.
What are the key properties of 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane?
6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane has a molecular weight of 647.26 g/mol, XLogP of 16.03, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylbutyl)-2,2,3,3,4,4,5,5,7,8,8,9,9,10,10,11,12,12,13,13-icosamethyl-6-(2-methylpentan-2-yl)tetradecane is sourced from PubChem (CID 123872312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).