2-octadecoxycyclohepta-2,4,6-trien-1-one

C25H42O2 — CID 102106864

IUPAC2-octadecoxycyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1cccccc1=O
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25-22-19-17-18-21-24(25)26/h17-19,21-22H,2-16,20,23H2,1H3
InChIKeyCELYCACUEPWHFV-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.69
Rot. Bonds18

About 2-octadecoxycyclohepta-2,4,6-trien-1-one

2-octadecoxycyclohepta-2,4,6-trien-1-one (PubChem CID 102106864) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-octadecoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-octadecoxycyclohepta-2,4,6-trien-1-one
PubChem CID102106864
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name2-octadecoxycyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1cccccc1=O
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25-22-19-17-18-21-24(25)26/h17-19,21-22H,2-16,20,23H2,1H3
InChIKeyCELYCACUEPWHFV-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of 2-octadecoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-octadecoxycyclohepta-2,4,6-trien-1-one (CID 102106864) is 2-octadecoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-octadecoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-octadecoxycyclohepta-2,4,6-trien-1-one is CCCCCCCCCCCCCCCCCCOc1cccccc1=O.
What is the InChIKey of 2-octadecoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is CELYCACUEPWHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25-22-19-17-18-21-24(25)26/h17-19,21-22H,2-16,20,23H2,1H3.
What are the key properties of 2-octadecoxycyclohepta-2,4,6-trien-1-one?
2-octadecoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 374.61 g/mol, XLogP of 7.69, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102106864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).