hexoxybenzene

C12H18O — CID 517985

IUPAChexoxybenzene
SMILESCCCCCCOc1ccccc1
InChIInChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyKNRQFACTBMDELK-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.65
Rot. Bonds6

About hexoxybenzene

hexoxybenzene (PubChem CID 517985) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is hexoxybenzene.

Molecular Properties

Compound Namehexoxybenzene
PubChem CID517985
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Namehexoxybenzene
SMILESCCCCCCOc1ccccc1
InChIInChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyKNRQFACTBMDELK-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of hexoxybenzene?
The IUPAC name of hexoxybenzene (CID 517985) is hexoxybenzene.
What is the SMILES notation for hexoxybenzene?
The canonical SMILES for hexoxybenzene is CCCCCCOc1ccccc1.
What is the InChIKey of hexoxybenzene?
The InChIKey is KNRQFACTBMDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of hexoxybenzene?
hexoxybenzene has a molecular weight of 178.28 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxybenzene is sourced from PubChem (CID 517985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).