3,7,11,15-tetramethylpentatriacontane

C39H80 — CID 6431066

IUPAC3,7,11,15-tetramethylpentatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CC
InChIInChI=1S/C39H80/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-37(4)32-27-33-39(6)35-28-34-38(5)31-26-30-36(3)8-2/h36-39H,7-35H2,1-6H3
InChIKeyNZUFFAWHTSXINJ-UHFFFAOYSA-N
MW549.07 g/mol
LogP14.88
Rot. Bonds32

About 3,7,11,15-tetramethylpentatriacontane

3,7,11,15-tetramethylpentatriacontane (PubChem CID 6431066) has the molecular formula C39H80 and a molecular weight of 549.07 g/mol. Its IUPAC name is 3,7,11,15-tetramethylpentatriacontane.

Molecular Properties

Compound Name3,7,11,15-tetramethylpentatriacontane
PubChem CID6431066
Molecular FormulaC39H80
Molecular Weight549.07 g/mol
Exact Mass548.63
IUPAC Name3,7,11,15-tetramethylpentatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CC
InChIInChI=1S/C39H80/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-37(4)32-27-33-39(6)35-28-34-38(5)31-26-30-36(3)8-2/h36-39H,7-35H2,1-6H3
InChIKeyNZUFFAWHTSXINJ-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 514.88
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

3,7,15-trimethylnonacosane
CID 6430417
3,9,13,27-tetramethylhentetracontane
CID 6430636
3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,13,19-trimethylheptatriacontane
CID 172565400
3,14-dimethylhexacosane
CID 91515224
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methyldodecane
CID 28469

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylpentatriacontane?
The IUPAC name of 3,7,11,15-tetramethylpentatriacontane (CID 6431066) is 3,7,11,15-tetramethylpentatriacontane.
What is the SMILES notation for 3,7,11,15-tetramethylpentatriacontane?
The canonical SMILES for 3,7,11,15-tetramethylpentatriacontane is CCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CC.
What is the InChIKey of 3,7,11,15-tetramethylpentatriacontane?
The InChIKey is NZUFFAWHTSXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-37(4)32-27-33-39(6)35-28-34-38(5)31-26-30-36(3)8-2/h36-39H,7-35H2,1-6H3.
What are the key properties of 3,7,11,15-tetramethylpentatriacontane?
3,7,11,15-tetramethylpentatriacontane has a molecular weight of 549.07 g/mol, XLogP of 14.88, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethylpentatriacontane is sourced from PubChem (CID 6431066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).