6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one

C16H25NO — CID 143491204

IUPAC6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one
SMILES[H]/N=C(\CCCC)C(CCC(=O)CC)C1=CC=CC1
InChIInChI=1S/C16H25NO/c1-3-5-10-16(17)15(12-11-14(18)4-2)13-8-6-7-9-13/h6-8,15,17H,3-5,9-12H2,1-2H3/b17-16+
InChIKeyADNLGCKUKMSMSU-WUKNDPDISA-N
MW247.38 g/mol
LogP4.46
Rot. Bonds9

About 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one

6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one (PubChem CID 143491204) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one.

Molecular Properties

Compound Name6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one
PubChem CID143491204
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one
SMILES[H]/N=C(\CCCC)C(CCC(=O)CC)C1=CC=CC1
InChIInChI=1S/C16H25NO/c1-3-5-10-16(17)15(12-11-14(18)4-2)13-8-6-7-9-13/h6-8,15,17H,3-5,9-12H2,1-2H3/b17-16+
InChIKeyADNLGCKUKMSMSU-WUKNDPDISA-N
XLogP4.46
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one?
The IUPAC name of 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one (CID 143491204) is 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one.
What is the SMILES notation for 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one?
The canonical SMILES for 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one is [H]/N=C(\CCCC)C(CCC(=O)CC)C1=CC=CC1.
What is the InChIKey of 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one?
The InChIKey is ADNLGCKUKMSMSU-WUKNDPDISA-N. The full InChI is InChI=1S/C16H25NO/c1-3-5-10-16(17)15(12-11-14(18)4-2)13-8-6-7-9-13/h6-8,15,17H,3-5,9-12H2,1-2H3/b17-16+.
What are the key properties of 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one?
6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one has a molecular weight of 247.38 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one is sourced from PubChem (CID 143491204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).