(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one

C26H32O2 — CID 21268011

IUPAC(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one
SMILESCCCCCCCCC/C=C/C(=O)CC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H32O2/c1-2-3-4-5-6-7-8-9-10-15-21(27)20-24-22-16-11-13-18-25(22)28-26-19-14-12-17-23(24)26/h10-19,24H,2-9,20H2,1H3/b15-10+
InChIKeyXJCVRJYRNNXRKY-XNTDXEJSSA-N
MW376.54 g/mol
LogP7.58
Rot. Bonds11

About (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one

(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one (PubChem CID 21268011) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one
PubChem CID21268011
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one
SMILESCCCCCCCCC/C=C/C(=O)CC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H32O2/c1-2-3-4-5-6-7-8-9-10-15-21(27)20-24-22-16-11-13-18-25(22)28-26-19-14-12-17-23(24)26/h10-19,24H,2-9,20H2,1H3/b15-10+
InChIKeyXJCVRJYRNNXRKY-XNTDXEJSSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one?
The IUPAC name of (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one (CID 21268011) is (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one.
What is the SMILES notation for (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one?
The canonical SMILES for (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one is CCCCCCCCC/C=C/C(=O)CC1c2ccccc2Oc2ccccc21.
What is the InChIKey of (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one?
The InChIKey is XJCVRJYRNNXRKY-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H32O2/c1-2-3-4-5-6-7-8-9-10-15-21(27)20-24-22-16-11-13-18-25(22)28-26-19-14-12-17-23(24)26/h10-19,24H,2-9,20H2,1H3/b15-10+.
What are the key properties of (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one?
(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one has a molecular weight of 376.54 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one is sourced from PubChem (CID 21268011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).