ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane

C55H138 — CID 159389585

IUPACethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)C(C)C(C)C(C)C(C)C(C)C(C)(C)C(C)C(C)C(C)C(C)C(C)CC
InChIInChI=1S/C29H60.13C2H6/c1-16-18(3)20(5)22(7)24(9)26(11)28(13)29(14,15)27(12)25(10)23(8)21(6)19(4)17-2;13*1-2/h18-28H,16-17H2,1-15H3;13*1-2H3
InChIKeyLLYBWQTYYZKOPP-UHFFFAOYSA-N
MW799.71 g/mol
LogP23.17
Rot. Bonds13

About ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane

ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane (PubChem CID 159389585) has the molecular formula C55H138 and a molecular weight of 799.71 g/mol. Its IUPAC name is ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane.

Molecular Properties

Compound Nameethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane
PubChem CID159389585
Molecular FormulaC55H138
Molecular Weight799.71 g/mol
Exact Mass799.08
IUPAC Nameethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)C(C)C(C)C(C)C(C)C(C)C(C)(C)C(C)C(C)C(C)C(C)C(C)CC
InChIInChI=1S/C29H60.13C2H6/c1-16-18(3)20(5)22(7)24(9)26(11)28(13)29(14,15)27(12)25(10)23(8)21(6)19(4)17-2;13*1-2/h18-28H,16-17H2,1-15H3;13*1-2H3
InChIKeyLLYBWQTYYZKOPP-UHFFFAOYSA-N
XLogP23.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.71
LogP ≤ 523.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,4,5,6,7,8,9,10,11,12,13,14,15-tridecamethylheptadecane
CID 168768999
ethane;3,4,5,6,7,8,9,10,11-nonamethyltridecane;sulfane;3,4,5,6-tetramethyloctane;tungsten
CID 162191243
2,2,3,4,5-pentamethylheptane
CID 53428630
(3R,4R,5R,6R,7R,10S,11S)-2,3,4,5,6,7,8,8,9,9,10,11-dodecamethyltridecane
CID 159937980
2,3,4,5,6,6,7,8,9,10,11,11-dodecamethyltridecane
CID 123540393
3,7,8,10,12,14-hexaethyl-2,2,4,5,6,9,11,11,13,15,16,17-dodecamethylnonadecane
CID 91456518
(4S)-2,3,4-trimethylhexane
CID 58359072
2,3-dimethylpentane;ethane;methane
CID 143379754
3,3,4,5,7-pentamethyl-6-propan-2-ylnonane
CID 91511171
2,3,4,5,6,7,8,9,9-nonamethyldecan-1-amine
CID 146383769
2,3,5,5,6,7-hexamethylnonane
CID 91311352
(3R)-2,3-dimethylpentane;ethane;ethene
CID 178131669

Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane?
The IUPAC name of ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane (CID 159389585) is ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane.
What is the SMILES notation for ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane?
The canonical SMILES for ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)C(C)C(C)C(C)C(C)C(C)C(C)(C)C(C)C(C)C(C)C(C)C(C)CC.
What is the InChIKey of ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane?
The InChIKey is LLYBWQTYYZKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60.13C2H6/c1-16-18(3)20(5)22(7)24(9)26(11)28(13)29(14,15)27(12)25(10)23(8)21(6)19(4)17-2;13*1-2/h18-28H,16-17H2,1-15H3;13*1-2H3.
What are the key properties of ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane?
ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane has a molecular weight of 799.71 g/mol, XLogP of 23.17, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,5,6,7,8,8,9,10,11,12,13,14-tridecamethylhexadecane is sourced from PubChem (CID 159389585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).