1-deuterio-2-pentadecylbenzene

C21H36 — CID 175811828

IUPAC1-deuterio-2-pentadecylbenzene
SMILES[2H]c1ccccc1CCCCCCCCCCCCCCC
InChIInChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3/i19D
InChIKeyJIRNEODMTPGRGV-YUIGOLOMSA-N
MW289.53 g/mol
LogP7.32
Rot. Bonds14

About 1-deuterio-2-pentadecylbenzene

1-deuterio-2-pentadecylbenzene (PubChem CID 175811828) has the molecular formula C21H36 and a molecular weight of 289.53 g/mol. Its IUPAC name is 1-deuterio-2-pentadecylbenzene.

Molecular Properties

Compound Name1-deuterio-2-pentadecylbenzene
PubChem CID175811828
Molecular FormulaC21H36
Molecular Weight289.53 g/mol
Exact Mass289.29
IUPAC Name1-deuterio-2-pentadecylbenzene
SMILES[2H]c1ccccc1CCCCCCCCCCCCCCC
InChIInChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3/i19D
InChIKeyJIRNEODMTPGRGV-YUIGOLOMSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.53
LogP ≤ 57.32
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
pentadecane;pentadecylbenzene
CID 174970881
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

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-pentadecylbenzene?
The IUPAC name of 1-deuterio-2-pentadecylbenzene (CID 175811828) is 1-deuterio-2-pentadecylbenzene.
What is the SMILES notation for 1-deuterio-2-pentadecylbenzene?
The canonical SMILES for 1-deuterio-2-pentadecylbenzene is [2H]c1ccccc1CCCCCCCCCCCCCCC.
What is the InChIKey of 1-deuterio-2-pentadecylbenzene?
The InChIKey is JIRNEODMTPGRGV-YUIGOLOMSA-N. The full InChI is InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3/i19D.
What are the key properties of 1-deuterio-2-pentadecylbenzene?
1-deuterio-2-pentadecylbenzene has a molecular weight of 289.53 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-pentadecylbenzene is sourced from PubChem (CID 175811828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).