3,9,13,27-tetramethylhentetracontane

C45H92 — CID 6430636

IUPAC3,9,13,27-tetramethylhentetracontane
SMILESCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CCCC(C)CCCCCC(C)CC
InChIInChI=1S/C45H92/c1-7-9-10-11-12-13-14-16-19-22-25-29-36-43(4)37-30-26-23-20-17-15-18-21-24-27-31-38-44(5)40-34-41-45(6)39-33-28-32-35-42(3)8-2/h42-45H,7-41H2,1-6H3
InChIKeyWCVYBNSCGGDIKW-UHFFFAOYSA-N
MW633.23 g/mol
LogP17.22
Rot. Bonds38

About 3,9,13,27-tetramethylhentetracontane

3,9,13,27-tetramethylhentetracontane (PubChem CID 6430636) has the molecular formula C45H92 and a molecular weight of 633.23 g/mol. Its IUPAC name is 3,9,13,27-tetramethylhentetracontane.

Molecular Properties

Compound Name3,9,13,27-tetramethylhentetracontane
PubChem CID6430636
Molecular FormulaC45H92
Molecular Weight633.23 g/mol
Exact Mass632.72
IUPAC Name3,9,13,27-tetramethylhentetracontane
SMILESCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CCCC(C)CCCCCC(C)CC
InChIInChI=1S/C45H92/c1-7-9-10-11-12-13-14-16-19-22-25-29-36-43(4)37-30-26-23-20-17-15-18-21-24-27-31-38-44(5)40-34-41-45(6)39-33-28-32-35-42(3)8-2/h42-45H,7-41H2,1-6H3
InChIKeyWCVYBNSCGGDIKW-UHFFFAOYSA-N
XLogP17.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.23
LogP ≤ 517.22
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
3,7,11,15-tetramethylpentatriacontane
CID 6431066
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 3,9,13,27-tetramethylhentetracontane?
The IUPAC name of 3,9,13,27-tetramethylhentetracontane (CID 6430636) is 3,9,13,27-tetramethylhentetracontane.
What is the SMILES notation for 3,9,13,27-tetramethylhentetracontane?
The canonical SMILES for 3,9,13,27-tetramethylhentetracontane is CCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CCCC(C)CCCCCC(C)CC.
What is the InChIKey of 3,9,13,27-tetramethylhentetracontane?
The InChIKey is WCVYBNSCGGDIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92/c1-7-9-10-11-12-13-14-16-19-22-25-29-36-43(4)37-30-26-23-20-17-15-18-21-24-27-31-38-44(5)40-34-41-45(6)39-33-28-32-35-42(3)8-2/h42-45H,7-41H2,1-6H3.
What are the key properties of 3,9,13,27-tetramethylhentetracontane?
3,9,13,27-tetramethylhentetracontane has a molecular weight of 633.23 g/mol, XLogP of 17.22, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,13,27-tetramethylhentetracontane is sourced from PubChem (CID 6430636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).