1-(5-chloro-2-methoxyphenyl)undecan-2-one

C18H27ClO2 — CID 114968573

IUPAC1-(5-chloro-2-methoxyphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C18H27ClO2/c1-3-4-5-6-7-8-9-10-17(20)14-15-13-16(19)11-12-18(15)21-2/h11-13H,3-10,14H2,1-2H3
InChIKeyZTAXUNTZKVXPHG-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.60
Rot. Bonds11

About 1-(5-chloro-2-methoxyphenyl)undecan-2-one

1-(5-chloro-2-methoxyphenyl)undecan-2-one (PubChem CID 114968573) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)undecan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)undecan-2-one
PubChem CID114968573
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name1-(5-chloro-2-methoxyphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C18H27ClO2/c1-3-4-5-6-7-8-9-10-17(20)14-15-13-16(19)11-12-18(15)21-2/h11-13H,3-10,14H2,1-2H3
InChIKeyZTAXUNTZKVXPHG-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.60
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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Related Compounds

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1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
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6-amino-1-(2-methoxy-5-methylphenyl)hexan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)undecan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)undecan-2-one (CID 114968573) is 1-(5-chloro-2-methoxyphenyl)undecan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)undecan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)undecan-2-one is CCCCCCCCCC(=O)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)undecan-2-one?
The InChIKey is ZTAXUNTZKVXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-3-4-5-6-7-8-9-10-17(20)14-15-13-16(19)11-12-18(15)21-2/h11-13H,3-10,14H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)undecan-2-one?
1-(5-chloro-2-methoxyphenyl)undecan-2-one has a molecular weight of 310.87 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)undecan-2-one is sourced from PubChem (CID 114968573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).