3,17-dimethylheptatriacontane

C39H80 — CID 6431061

IUPAC3,17-dimethylheptatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C39H80/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-27-30-33-36-39(4)37-34-31-28-25-22-19-21-23-26-29-32-35-38(3)6-2/h38-39H,5-37H2,1-4H3
InChIKeyFJVOQCXICUQVGZ-UHFFFAOYSA-N
MW549.07 g/mol
LogP15.17
Rot. Bonds34

About 3,17-dimethylheptatriacontane

3,17-dimethylheptatriacontane (PubChem CID 6431061) has the molecular formula C39H80 and a molecular weight of 549.07 g/mol. Its IUPAC name is 3,17-dimethylheptatriacontane.

Molecular Properties

Compound Name3,17-dimethylheptatriacontane
PubChem CID6431061
Molecular FormulaC39H80
Molecular Weight549.07 g/mol
Exact Mass548.63
IUPAC Name3,17-dimethylheptatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C39H80/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-27-30-33-36-39(4)37-34-31-28-25-22-19-21-23-26-29-32-35-38(3)6-2/h38-39H,5-37H2,1-4H3
InChIKeyFJVOQCXICUQVGZ-UHFFFAOYSA-N
XLogP15.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 515.17
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

3,13-dimethyltritriacontane
CID 6431058
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 3,17-dimethylheptatriacontane?
The IUPAC name of 3,17-dimethylheptatriacontane (CID 6431061) is 3,17-dimethylheptatriacontane.
What is the SMILES notation for 3,17-dimethylheptatriacontane?
The canonical SMILES for 3,17-dimethylheptatriacontane is CCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 3,17-dimethylheptatriacontane?
The InChIKey is FJVOQCXICUQVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-27-30-33-36-39(4)37-34-31-28-25-22-19-21-23-26-29-32-35-38(3)6-2/h38-39H,5-37H2,1-4H3.
What are the key properties of 3,17-dimethylheptatriacontane?
3,17-dimethylheptatriacontane has a molecular weight of 549.07 g/mol, XLogP of 15.17, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethylheptatriacontane is sourced from PubChem (CID 6431061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).