pentadecane;pentadecylbenzene

C36H68 — CID 174970881

IUPACpentadecane;pentadecylbenzene
SMILESCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C21H36.C15H32/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h14,16-17,19-20H,2-13,15,18H2,1H3;3-15H2,1-2H3
InChIKeyNZNVLFUPXGOKJY-UHFFFAOYSA-N
MW500.94 g/mol
LogP13.42
Rot. Bonds26

About pentadecane;pentadecylbenzene

pentadecane;pentadecylbenzene (PubChem CID 174970881) has the molecular formula C36H68 and a molecular weight of 500.94 g/mol. Its IUPAC name is pentadecane;pentadecylbenzene.

Molecular Properties

Compound Namepentadecane;pentadecylbenzene
PubChem CID174970881
Molecular FormulaC36H68
Molecular Weight500.94 g/mol
Exact Mass500.53
IUPAC Namepentadecane;pentadecylbenzene
SMILESCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C21H36.C15H32/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h14,16-17,19-20H,2-13,15,18H2,1H3;3-15H2,1-2H3
InChIKeyNZNVLFUPXGOKJY-UHFFFAOYSA-N
XLogP13.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 513.42
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

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678
acetylene;dodecylbenzene;ethane
CID 91021097
magnesium;ethane;heptylbenzene;bromide
CID 175337230

Frequently Asked Questions

What is the IUPAC name of pentadecane;pentadecylbenzene?
The IUPAC name of pentadecane;pentadecylbenzene (CID 174970881) is pentadecane;pentadecylbenzene.
What is the SMILES notation for pentadecane;pentadecylbenzene?
The canonical SMILES for pentadecane;pentadecylbenzene is CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of pentadecane;pentadecylbenzene?
The InChIKey is NZNVLFUPXGOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36.C15H32/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h14,16-17,19-20H,2-13,15,18H2,1H3;3-15H2,1-2H3.
What are the key properties of pentadecane;pentadecylbenzene?
pentadecane;pentadecylbenzene has a molecular weight of 500.94 g/mol, XLogP of 13.42, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecane;pentadecylbenzene is sourced from PubChem (CID 174970881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).