12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene

C28H32O — CID 172719303

IUPAC12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene
SMILESCCCCCCCCCC12C=CC3=C(Cc4ccccc43)C1(c1ccccc1)O2
InChIInChI=1S/C28H32O/c1-2-3-4-5-6-7-13-19-27-20-18-25-24-17-12-11-14-22(24)21-26(25)28(27,29-27)23-15-9-8-10-16-23/h8-12,14-18,20H,2-7,13,19,21H2,1H3
InChIKeyGHDGKLYPBJKWTF-UHFFFAOYSA-N
MW384.56 g/mol
LogP7.37
Rot. Bonds9

About 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene

12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene (PubChem CID 172719303) has the molecular formula C28H32O and a molecular weight of 384.56 g/mol. Its IUPAC name is 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene.

Molecular Properties

Compound Name12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene
PubChem CID172719303
Molecular FormulaC28H32O
Molecular Weight384.56 g/mol
Exact Mass384.25
IUPAC Name12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene
SMILESCCCCCCCCCC12C=CC3=C(Cc4ccccc43)C1(c1ccccc1)O2
InChIInChI=1S/C28H32O/c1-2-3-4-5-6-7-13-19-27-20-18-25-24-17-12-11-14-22(24)21-26(25)28(27,29-27)23-15-9-8-10-16-23/h8-12,14-18,20H,2-7,13,19,21H2,1H3
InChIKeyGHDGKLYPBJKWTF-UHFFFAOYSA-N
XLogP7.37
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene?
The IUPAC name of 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene (CID 172719303) is 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene.
What is the SMILES notation for 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene?
The canonical SMILES for 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene is CCCCCCCCCC12C=CC3=C(Cc4ccccc43)C1(c1ccccc1)O2.
What is the InChIKey of 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene?
The InChIKey is GHDGKLYPBJKWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O/c1-2-3-4-5-6-7-13-19-27-20-18-25-24-17-12-11-14-22(24)21-26(25)28(27,29-27)23-15-9-8-10-16-23/h8-12,14-18,20H,2-7,13,19,21H2,1H3.
What are the key properties of 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene?
12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene has a molecular weight of 384.56 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene is sourced from PubChem (CID 172719303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).