3,13-dimethyltritriacontane

C35H72 — CID 6431058

IUPAC3,13-dimethyltritriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCC(C)CC
InChIInChI=1S/C35H72/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-29-32-35(4)33-30-27-24-21-23-25-28-31-34(3)6-2/h34-35H,5-33H2,1-4H3
InChIKeyRVEJECPLPDUOMZ-UHFFFAOYSA-N
MW492.96 g/mol
LogP13.61
Rot. Bonds30

About 3,13-dimethyltritriacontane

3,13-dimethyltritriacontane (PubChem CID 6431058) has the molecular formula C35H72 and a molecular weight of 492.96 g/mol. Its IUPAC name is 3,13-dimethyltritriacontane.

Molecular Properties

Compound Name3,13-dimethyltritriacontane
PubChem CID6431058
Molecular FormulaC35H72
Molecular Weight492.96 g/mol
Exact Mass492.56
IUPAC Name3,13-dimethyltritriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCC(C)CC
InChIInChI=1S/C35H72/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-29-32-35(4)33-30-27-24-21-23-25-28-31-34(3)6-2/h34-35H,5-33H2,1-4H3
InChIKeyRVEJECPLPDUOMZ-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 513.61
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

3,17-dimethylheptatriacontane
CID 6431061
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,14-dimethylhexacosane
CID 91515224
3,7,15-trimethylnonacosane
CID 6430417
3,9,13,27-tetramethylhentetracontane
CID 6430636
3,7,11,15-tetramethylpentatriacontane
CID 6431066
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 3,13-dimethyltritriacontane?
The IUPAC name of 3,13-dimethyltritriacontane (CID 6431058) is 3,13-dimethyltritriacontane.
What is the SMILES notation for 3,13-dimethyltritriacontane?
The canonical SMILES for 3,13-dimethyltritriacontane is CCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCC(C)CC.
What is the InChIKey of 3,13-dimethyltritriacontane?
The InChIKey is RVEJECPLPDUOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-29-32-35(4)33-30-27-24-21-23-25-28-31-34(3)6-2/h34-35H,5-33H2,1-4H3.
What are the key properties of 3,13-dimethyltritriacontane?
3,13-dimethyltritriacontane has a molecular weight of 492.96 g/mol, XLogP of 13.61, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyltritriacontane is sourced from PubChem (CID 6431058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).