3,7,7-trimethyltridecane

C16H34 — CID 123996242

IUPAC3,7,7-trimethyltridecane
SMILESCCCCCCC(C)(C)CCCC(C)CC
InChIInChI=1S/C16H34/c1-6-8-9-10-13-16(4,5)14-11-12-15(3)7-2/h15H,6-14H2,1-5H3
InChIKeyOYVCXRURZSJIGE-UHFFFAOYSA-N
MW226.45 g/mol
LogP6.20
Rot. Bonds10

About 3,7,7-trimethyltridecane

3,7,7-trimethyltridecane (PubChem CID 123996242) has the molecular formula C16H34 and a molecular weight of 226.45 g/mol. Its IUPAC name is 3,7,7-trimethyltridecane.

Molecular Properties

Compound Name3,7,7-trimethyltridecane
PubChem CID123996242
Molecular FormulaC16H34
Molecular Weight226.45 g/mol
Exact Mass226.27
IUPAC Name3,7,7-trimethyltridecane
SMILESCCCCCCC(C)(C)CCCC(C)CC
InChIInChI=1S/C16H34/c1-6-8-9-10-13-16(4,5)14-11-12-15(3)7-2/h15H,6-14H2,1-5H3
InChIKeyOYVCXRURZSJIGE-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.45
LogP ≤ 56.20
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

hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methylheptane;octane
CID 144782281
3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
16,16,21,21-tetramethylhexatriacontane
CID 174880889
5,5-dimethylnonane;5-methylnonane
CID 158755954
pentane;7,7,9-trimethylpentadecane
CID 161309819
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,14-dimethylhexacosane
CID 91515224
azane;3-methylnonane
CID 88699159

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyltridecane?
The IUPAC name of 3,7,7-trimethyltridecane (CID 123996242) is 3,7,7-trimethyltridecane.
What is the SMILES notation for 3,7,7-trimethyltridecane?
The canonical SMILES for 3,7,7-trimethyltridecane is CCCCCCC(C)(C)CCCC(C)CC.
What is the InChIKey of 3,7,7-trimethyltridecane?
The InChIKey is OYVCXRURZSJIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34/c1-6-8-9-10-13-16(4,5)14-11-12-15(3)7-2/h15H,6-14H2,1-5H3.
What are the key properties of 3,7,7-trimethyltridecane?
3,7,7-trimethyltridecane has a molecular weight of 226.45 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyltridecane is sourced from PubChem (CID 123996242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).