1-heptyl-2-octadecoxybenzene

C31H56O — CID 139667653

IUPAC1-heptyl-2-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CCCCCCC
InChIInChI=1S/C31H56O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25-29-32-31-28-24-23-27-30(31)26-22-20-8-6-4-2/h23-24,27-28H,3-22,25-26,29H2,1-2H3
InChIKeyOXCNBNHVMPLQPV-UHFFFAOYSA-N
MW444.79 g/mol
LogP10.84
Rot. Bonds24

About 1-heptyl-2-octadecoxybenzene

1-heptyl-2-octadecoxybenzene (PubChem CID 139667653) has the molecular formula C31H56O and a molecular weight of 444.79 g/mol. Its IUPAC name is 1-heptyl-2-octadecoxybenzene.

Molecular Properties

Compound Name1-heptyl-2-octadecoxybenzene
PubChem CID139667653
Molecular FormulaC31H56O
Molecular Weight444.79 g/mol
Exact Mass444.43
IUPAC Name1-heptyl-2-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CCCCCCC
InChIInChI=1S/C31H56O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25-29-32-31-28-24-23-27-30(31)26-22-20-8-6-4-2/h23-24,27-28H,3-22,25-26,29H2,1-2H3
InChIKeyOXCNBNHVMPLQPV-UHFFFAOYSA-N
XLogP10.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 510.84
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-octadecoxy-2-tridecylbenzene
CID 139667656
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-heptyl-2-octadecoxybenzene?
The IUPAC name of 1-heptyl-2-octadecoxybenzene (CID 139667653) is 1-heptyl-2-octadecoxybenzene.
What is the SMILES notation for 1-heptyl-2-octadecoxybenzene?
The canonical SMILES for 1-heptyl-2-octadecoxybenzene is CCCCCCCCCCCCCCCCCCOc1ccccc1CCCCCCC.
What is the InChIKey of 1-heptyl-2-octadecoxybenzene?
The InChIKey is OXCNBNHVMPLQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25-29-32-31-28-24-23-27-30(31)26-22-20-8-6-4-2/h23-24,27-28H,3-22,25-26,29H2,1-2H3.
What are the key properties of 1-heptyl-2-octadecoxybenzene?
1-heptyl-2-octadecoxybenzene has a molecular weight of 444.79 g/mol, XLogP of 10.84, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-octadecoxybenzene is sourced from PubChem (CID 139667653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).