ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane

C78H168 — CID 159438478

IUPACethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane
SMILESC.CC.CC(C)=CCCC(C)CCC(C)(C)C.CC(C)=CCCC(C)CCC(C)C.CCCCC(C)C(C)(C)C.CCCCC(C)CC(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCCCCCCCC(C)C(C)(C)C
InChIInChI=1S/C16H34.C14H28.C13H26.2C11H24.C10H22.C2H6.CH4/c1-6-7-8-9-10-11-12-13-14-15(2)16(3,4)5;1-12(2)8-7-9-13(3)10-11-14(4,5)6;1-11(2)7-6-8-13(5)10-9-12(3)4;1-6-7-8-10(2)9-11(3,4)5;1-6-8-9-10(7-2)11(3,4)5;1-6-7-8-9(2)10(3,4)5;1-2;/h15H,6-14H2,1-5H3;8,13H,7,9-11H2,1-6H3;7,12-13H,6,8-10H2,1-5H3;2*10H,6-9H2,1-5H3;9H,6-8H2,1-5H3;1-2H3;1H4
InChIKeyLRWJFTJXMYGHKD-UHFFFAOYSA-N
MW1106.20 g/mol
LogP30.22
Rot. Bonds31

About ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane

ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane (PubChem CID 159438478) has the molecular formula C78H168 and a molecular weight of 1106.20 g/mol. Its IUPAC name is ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane.

Molecular Properties

Compound Nameethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane
PubChem CID159438478
Molecular FormulaC78H168
Molecular Weight1106.20 g/mol
Exact Mass1105.31
IUPAC Nameethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane
SMILESC.CC.CC(C)=CCCC(C)CCC(C)(C)C.CC(C)=CCCC(C)CCC(C)C.CCCCC(C)C(C)(C)C.CCCCC(C)CC(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCCCCCCCC(C)C(C)(C)C
InChIInChI=1S/C16H34.C14H28.C13H26.2C11H24.C10H22.C2H6.CH4/c1-6-7-8-9-10-11-12-13-14-15(2)16(3,4)5;1-12(2)8-7-9-13(3)10-11-14(4,5)6;1-11(2)7-6-8-13(5)10-9-12(3)4;1-6-7-8-10(2)9-11(3,4)5;1-6-8-9-10(7-2)11(3,4)5;1-6-7-8-9(2)10(3,4)5;1-2;/h15H,6-14H2,1-5H3;8,13H,7,9-11H2,1-6H3;7,12-13H,6,8-10H2,1-5H3;2*10H,6-9H2,1-5H3;9H,6-8H2,1-5H3;1-2H3;1H4
InChIKeyLRWJFTJXMYGHKD-UHFFFAOYSA-N
XLogP30.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.20
LogP ≤ 530.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane with MolForge

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Related Compounds

1-tert-butyl-4-[4-(3,9-dimethyldec-8-enyl)phenyl]benzene;1-tert-butyl-4-(3,7-dimethyloct-6-enyl)benzene;tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-(4-methylphenyl)benzene;1-tert-butyl-4-phenylbenzene;bis(1-(4-tert-butylphenyl)-2,3,5,6-tetrafluoro-4-methylbenzene);ethane;4-ethyl-2,2-dimethyloctane;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,4-trimethyltetradecane
CID 161131328
2,2-dimethylpropane;3-ethyl-2,2,5-trimethylhexane;2,2,3,6-tetramethylheptane;2,2,3-trimethylbutane;2,2,3-trimethylnonane
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2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
2,2,5-trimethyldodecane
CID 54169953
2,2,4-trimethylundecane
CID 57127021
2,2,4-trimethyltetradecane
CID 19913540
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CID 174278610
benzene;ethane;tris(3-ethyl-2,2-dimethylheptane);methane;tris(2-methylundecane);naphthalene;tris(2,2,4-trimethylpentane)
CID 159662635
2,2,5-trimethyl-11-propan-2-ylpentadecane
CID 123879989
2,6,10-trimethylundec-2-ene
CID 14805750
2,2,3-trimethylundecane
CID 21285055
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

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane?
The IUPAC name of ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane (CID 159438478) is ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane.
What is the SMILES notation for ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane?
The canonical SMILES for ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane is C.CC.CC(C)=CCCC(C)CCC(C)(C)C.CC(C)=CCCC(C)CCC(C)C.CCCCC(C)C(C)(C)C.CCCCC(C)CC(C)(C)C.CCCCC(CC)C(C)(C)C.CCCCCCCCCCC(C)C(C)(C)C.
What is the InChIKey of ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane?
The InChIKey is LRWJFTJXMYGHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C14H28.C13H26.2C11H24.C10H22.C2H6.CH4/c1-6-7-8-9-10-11-12-13-14-15(2)16(3,4)5;1-12(2)8-7-9-13(3)10-11-14(4,5)6;1-11(2)7-6-8-13(5)10-9-12(3)4;1-6-7-8-10(2)9-11(3,4)5;1-6-8-9-10(7-2)11(3,4)5;1-6-7-8-9(2)10(3,4)5;1-2;/h15H,6-14H2,1-5H3;8,13H,7,9-11H2,1-6H3;7,12-13H,6,8-10H2,1-5H3;2*10H,6-9H2,1-5H3;9H,6-8H2,1-5H3;1-2H3;1H4.
What are the key properties of ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane?
ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane has a molecular weight of 1106.20 g/mol, XLogP of 30.22, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-2,2-dimethylheptane;methane;2,6,9,9-tetramethyldec-2-ene;2,6,9-trimethyldec-2-ene;2,2,3-trimethylheptane;2,2,4-trimethyloctane;2,2,3-trimethyltridecane is sourced from PubChem (CID 159438478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).