1-octadecoxy-2-tridecylbenzene

C37H68O — CID 139667656

IUPAC1-octadecoxy-2-tridecylbenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CCCCCCCCCCCCC
InChIInChI=1S/C37H68O/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-31-35-38-37-34-30-29-33-36(37)32-28-26-24-22-20-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35H2,1-2H3
InChIKeyIECFZQCNGSVVRH-UHFFFAOYSA-N
MW528.95 g/mol
LogP13.18
Rot. Bonds30

About 1-octadecoxy-2-tridecylbenzene

1-octadecoxy-2-tridecylbenzene (PubChem CID 139667656) has the molecular formula C37H68O and a molecular weight of 528.95 g/mol. Its IUPAC name is 1-octadecoxy-2-tridecylbenzene.

Molecular Properties

Compound Name1-octadecoxy-2-tridecylbenzene
PubChem CID139667656
Molecular FormulaC37H68O
Molecular Weight528.95 g/mol
Exact Mass528.53
IUPAC Name1-octadecoxy-2-tridecylbenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CCCCCCCCCCCCC
InChIInChI=1S/C37H68O/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-31-35-38-37-34-30-29-33-36(37)32-28-26-24-22-20-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35H2,1-2H3
InChIKeyIECFZQCNGSVVRH-UHFFFAOYSA-N
XLogP13.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
2-(2-dodecylphenoxy)ethanol
CID 14475097
1-decyl-2-ethoxybenzene
CID 175243335
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171
1-ethyl-2-heptoxybenzene
CID 22723794
2-(2-pentoxyphenyl)ethanol
CID 91657515
1-decyl-2-(6-octoxyheptoxy)benzene
CID 57153605
1-decyl-2-(5-methoxyhexoxy)benzene
CID 57268252
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-2-tridecylbenzene?
The IUPAC name of 1-octadecoxy-2-tridecylbenzene (CID 139667656) is 1-octadecoxy-2-tridecylbenzene.
What is the SMILES notation for 1-octadecoxy-2-tridecylbenzene?
The canonical SMILES for 1-octadecoxy-2-tridecylbenzene is CCCCCCCCCCCCCCCCCCOc1ccccc1CCCCCCCCCCCCC.
What is the InChIKey of 1-octadecoxy-2-tridecylbenzene?
The InChIKey is IECFZQCNGSVVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-31-35-38-37-34-30-29-33-36(37)32-28-26-24-22-20-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35H2,1-2H3.
What are the key properties of 1-octadecoxy-2-tridecylbenzene?
1-octadecoxy-2-tridecylbenzene has a molecular weight of 528.95 g/mol, XLogP of 13.18, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-2-tridecylbenzene is sourced from PubChem (CID 139667656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).