3,17-dimethylhentriacontane

C33H68 — CID 6431060

IUPAC3,17-dimethylhentriacontane
SMILESCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C33H68/c1-5-7-8-9-10-11-12-14-18-21-24-27-30-33(4)31-28-25-22-19-16-13-15-17-20-23-26-29-32(3)6-2/h32-33H,5-31H2,1-4H3
InChIKeyHUYOKCIMRRPLIX-UHFFFAOYSA-N
MW464.91 g/mol
LogP12.83
Rot. Bonds28

About 3,17-dimethylhentriacontane

3,17-dimethylhentriacontane (PubChem CID 6431060) has the molecular formula C33H68 and a molecular weight of 464.91 g/mol. Its IUPAC name is 3,17-dimethylhentriacontane.

Molecular Properties

Compound Name3,17-dimethylhentriacontane
PubChem CID6431060
Molecular FormulaC33H68
Molecular Weight464.91 g/mol
Exact Mass464.53
IUPAC Name3,17-dimethylhentriacontane
SMILESCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C33H68/c1-5-7-8-9-10-11-12-14-18-21-24-27-30-33(4)31-28-25-22-19-16-13-15-17-20-23-26-29-32(3)6-2/h32-33H,5-31H2,1-4H3
InChIKeyHUYOKCIMRRPLIX-UHFFFAOYSA-N
XLogP12.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 512.83
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-dimethyltritriacontane
CID 6431058
3,13,19-trimethylheptatriacontane
CID 172565400
(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-dimethylhentriacontane?
The IUPAC name of 3,17-dimethylhentriacontane (CID 6431060) is 3,17-dimethylhentriacontane.
What is the SMILES notation for 3,17-dimethylhentriacontane?
The canonical SMILES for 3,17-dimethylhentriacontane is CCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 3,17-dimethylhentriacontane?
The InChIKey is HUYOKCIMRRPLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68/c1-5-7-8-9-10-11-12-14-18-21-24-27-30-33(4)31-28-25-22-19-16-13-15-17-20-23-26-29-32(3)6-2/h32-33H,5-31H2,1-4H3.
What are the key properties of 3,17-dimethylhentriacontane?
3,17-dimethylhentriacontane has a molecular weight of 464.91 g/mol, XLogP of 12.83, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethylhentriacontane is sourced from PubChem (CID 6431060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).