2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane

C47H96 — CID 22959923

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane
SMILESCC(C)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)(C)C
InChIInChI=1S/C47H96/c1-33(2)35(6,7)32-36(8,9)38(12,13)40(16,17)42(20,21)44(24,25)46(28,29)47(30,31)45(26,27)43(22,23)41(18,19)39(14,15)37(10,11)34(3,4)5/h33H,32H2,1-31H3
InChIKeyDDNYQVPBJPJBHF-UHFFFAOYSA-N
MW661.29 g/mol
LogP16.42
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane (PubChem CID 22959923) has the molecular formula C47H96 and a molecular weight of 661.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane
PubChem CID22959923
Molecular FormulaC47H96
Molecular Weight661.29 g/mol
Exact Mass660.75
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane
SMILESCC(C)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)(C)C
InChIInChI=1S/C47H96/c1-33(2)35(6,7)32-36(8,9)38(12,13)40(16,17)42(20,21)44(24,25)46(28,29)47(30,31)45(26,27)43(22,23)41(18,19)39(14,15)37(10,11)34(3,4)5/h33H,32H2,1-31H3
InChIKeyDDNYQVPBJPJBHF-UHFFFAOYSA-N
XLogP16.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.29
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21-tetracontamethyldocosane
CID 123795334
2,2,3,3,4,4,5,5,6-nonamethylheptane
CID 18709544
2,2,4,4,5,5-hexamethyl-N-(2,4,4,5-tetramethylhexan-2-yl)hexanamide
CID 123857190
5,5-diethyl-2,2,3,3,4,4,6-heptamethylheptane
CID 123644711
2,2,3,3,4,4,5,5,6,6,7,7-dodecamethylundecane
CID 123662569
N,2,2,4,4,5-hexamethylhexanamide
CID 89008752
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
2,4,4,5-tetramethylhexan-2-ylcyclopropane
CID 142456754
silyl 2,2,4,4,5-pentamethylhexanoate
CID 173390543
2,2,3,3,4,4,6,6,7,7-decamethylnonane
CID 123949494
2,2,3,3,4,4-hexamethylpentan-1-ol
CID 59119754

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane (CID 22959923) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane is CC(C)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)(C)C.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane?
The InChIKey is DDNYQVPBJPJBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H96/c1-33(2)35(6,7)32-36(8,9)38(12,13)40(16,17)42(20,21)44(24,25)46(28,29)47(30,31)45(26,27)43(22,23)41(18,19)39(14,15)37(10,11)34(3,4)5/h33H,32H2,1-31H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane has a molecular weight of 661.29 g/mol, XLogP of 16.42, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane is sourced from PubChem (CID 22959923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).