1-decyl-2-(6-octoxyheptoxy)benzene

C31H56O2 — CID 57153605

IUPAC1-decyl-2-(6-octoxyheptoxy)benzene
SMILESCCCCCCCCCCc1ccccc1OCCCCCC(C)OCCCCCCCC
InChIInChI=1S/C31H56O2/c1-4-6-8-10-12-13-14-18-24-30-25-19-20-26-31(30)33-28-22-16-17-23-29(3)32-27-21-15-11-9-7-5-2/h19-20,25-26,29H,4-18,21-24,27-28H2,1-3H3
InChIKeyIHTFXNAOOTUDHK-UHFFFAOYSA-N
MW460.79 g/mol
LogP10.07
Rot. Bonds24

About 1-decyl-2-(6-octoxyheptoxy)benzene

1-decyl-2-(6-octoxyheptoxy)benzene (PubChem CID 57153605) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 1-decyl-2-(6-octoxyheptoxy)benzene.

Molecular Properties

Compound Name1-decyl-2-(6-octoxyheptoxy)benzene
PubChem CID57153605
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name1-decyl-2-(6-octoxyheptoxy)benzene
SMILESCCCCCCCCCCc1ccccc1OCCCCCC(C)OCCCCCCCC
InChIInChI=1S/C31H56O2/c1-4-6-8-10-12-13-14-18-24-30-25-19-20-26-31(30)33-28-22-16-17-23-29(3)32-27-21-15-11-9-7-5-2/h19-20,25-26,29H,4-18,21-24,27-28H2,1-3H3
InChIKeyIHTFXNAOOTUDHK-UHFFFAOYSA-N
XLogP10.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139667653
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1-decyl-2-ethoxybenzene
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2-decoxyundecane
CID 151498473
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Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-(6-octoxyheptoxy)benzene?
The IUPAC name of 1-decyl-2-(6-octoxyheptoxy)benzene (CID 57153605) is 1-decyl-2-(6-octoxyheptoxy)benzene.
What is the SMILES notation for 1-decyl-2-(6-octoxyheptoxy)benzene?
The canonical SMILES for 1-decyl-2-(6-octoxyheptoxy)benzene is CCCCCCCCCCc1ccccc1OCCCCCC(C)OCCCCCCCC.
What is the InChIKey of 1-decyl-2-(6-octoxyheptoxy)benzene?
The InChIKey is IHTFXNAOOTUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O2/c1-4-6-8-10-12-13-14-18-24-30-25-19-20-26-31(30)33-28-22-16-17-23-29(3)32-27-21-15-11-9-7-5-2/h19-20,25-26,29H,4-18,21-24,27-28H2,1-3H3.
What are the key properties of 1-decyl-2-(6-octoxyheptoxy)benzene?
1-decyl-2-(6-octoxyheptoxy)benzene has a molecular weight of 460.79 g/mol, XLogP of 10.07, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-(6-octoxyheptoxy)benzene is sourced from PubChem (CID 57153605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).