ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane

C36H78 — CID 144669990

IUPACethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane
SMILESCC.CCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC.[H][H]
InChIInChI=1S/C34H70.C2H6.H2/c1-7-9-10-11-12-13-14-15-16-17-18-19-24-32(4)26-21-28-34(6)30-22-29-33(5)27-20-25-31(3)23-8-2;1-2;/h31-34H,7-30H2,1-6H3;1-2H3;1H
InChIKeyUOAIGIIDIVBMHK-UHFFFAOYSA-N
MW511.02 g/mol
LogP14.21
Rot. Bonds27

About ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane

ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane (PubChem CID 144669990) has the molecular formula C36H78 and a molecular weight of 511.02 g/mol. Its IUPAC name is ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane.

Molecular Properties

Compound Nameethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane
PubChem CID144669990
Molecular FormulaC36H78
Molecular Weight511.02 g/mol
Exact Mass510.61
IUPAC Nameethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane
SMILESCC.CCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC.[H][H]
InChIInChI=1S/C34H70.C2H6.H2/c1-7-9-10-11-12-13-14-15-16-17-18-19-24-32(4)26-21-28-34(6)30-22-29-33(5)27-20-25-31(3)23-8-2;1-2;/h31-34H,7-30H2,1-6H3;1-2H3;1H
InChIKeyUOAIGIIDIVBMHK-UHFFFAOYSA-N
XLogP14.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,8,14-trimethyltetratriacontane
CID 6431076
(4R)-4-methyldecane
CID 57191620
(4S)-4-methyltridecane
CID 24884428
4,9-dimethylpentadecane
CID 123851930
4-methyloctadecane
CID 517866
(4R)-4-methylpentadecane
CID 98062361
4-methyltritriacontane
CID 71346224
4,10-dimethyltriacontane
CID 6430425
11,15-dimethyloctacosane
CID 71367376
9,13-dimethylnonacosane
CID 6430077
10,14,18-trimethyldotriacontane
CID 86017574
15,19-dimethylpentatriacontane
CID 521781

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane?
The IUPAC name of ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane (CID 144669990) is ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane.
What is the SMILES notation for ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane?
The canonical SMILES for ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane is CC.CCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane?
The InChIKey is UOAIGIIDIVBMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70.C2H6.H2/c1-7-9-10-11-12-13-14-15-16-17-18-19-24-32(4)26-21-28-34(6)30-22-29-33(5)27-20-25-31(3)23-8-2;1-2;/h31-34H,7-30H2,1-6H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane?
ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane has a molecular weight of 511.02 g/mol, XLogP of 14.21, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;4,8,12,16-tetramethyltriacontane is sourced from PubChem (CID 144669990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).