pentane;7,7,9-trimethylpentadecane

C23H50 — CID 161309819

IUPACpentane;7,7,9-trimethylpentadecane
SMILESCCCCC.CCCCCCC(C)CC(C)(C)CCCCCC
InChIInChI=1S/C18H38.C5H12/c1-6-8-10-12-14-17(3)16-18(4,5)15-13-11-9-7-2;1-3-5-4-2/h17H,6-16H2,1-5H3;3-5H2,1-2H3
InChIKeyVISSTDMUWJKDCM-UHFFFAOYSA-N
MW326.65 g/mol
LogP9.18
Rot. Bonds14

About pentane;7,7,9-trimethylpentadecane

pentane;7,7,9-trimethylpentadecane (PubChem CID 161309819) has the molecular formula C23H50 and a molecular weight of 326.65 g/mol. Its IUPAC name is pentane;7,7,9-trimethylpentadecane.

Molecular Properties

Compound Namepentane;7,7,9-trimethylpentadecane
PubChem CID161309819
Molecular FormulaC23H50
Molecular Weight326.65 g/mol
Exact Mass326.39
IUPAC Namepentane;7,7,9-trimethylpentadecane
SMILESCCCCC.CCCCCCC(C)CC(C)(C)CCCCCC
InChIInChI=1S/C18H38.C5H12/c1-6-8-10-12-14-17(3)16-18(4,5)15-13-11-9-7-2;1-3-5-4-2/h17H,6-16H2,1-5H3;3-5H2,1-2H3
InChIKeyVISSTDMUWJKDCM-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.65
LogP ≤ 59.18
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

6,6,8-trimethyltridecane
CID 123736183
4,6,6-trimethyldodecane
CID 123621829
4,4,6,12-tetramethyloctadecane
CID 123154666
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
3,7,7-trimethyltridecane
CID 123996242
4,4-dimethyldecan-2-ol
CID 19931322
4,4-dimethyldodecan-2-amine
CID 64715723
3,3,5-trimethylnonane
CID 53424862
2,2,5-trimethyldodecane
CID 54169953
15,15-dimethylnonacosan-10-amine
CID 175397632
15-methyldotriacontane
CID 54168480

Frequently Asked Questions

What is the IUPAC name of pentane;7,7,9-trimethylpentadecane?
The IUPAC name of pentane;7,7,9-trimethylpentadecane (CID 161309819) is pentane;7,7,9-trimethylpentadecane.
What is the SMILES notation for pentane;7,7,9-trimethylpentadecane?
The canonical SMILES for pentane;7,7,9-trimethylpentadecane is CCCCC.CCCCCCC(C)CC(C)(C)CCCCCC.
What is the InChIKey of pentane;7,7,9-trimethylpentadecane?
The InChIKey is VISSTDMUWJKDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.C5H12/c1-6-8-10-12-14-17(3)16-18(4,5)15-13-11-9-7-2;1-3-5-4-2/h17H,6-16H2,1-5H3;3-5H2,1-2H3.
What are the key properties of pentane;7,7,9-trimethylpentadecane?
pentane;7,7,9-trimethylpentadecane has a molecular weight of 326.65 g/mol, XLogP of 9.18, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;7,7,9-trimethylpentadecane is sourced from PubChem (CID 161309819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).