6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one

C18H27ClO2 — CID 83937736

IUPAC6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
SMILESCCCOc1cc(C)c(Cl)cc1C(CC)CCC(=O)CC
InChIInChI=1S/C18H27ClO2/c1-5-10-21-18-11-13(4)17(19)12-16(18)14(6-2)8-9-15(20)7-3/h11-12,14H,5-10H2,1-4H3
InChIKeyCKNMEVCCLLAIBZ-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.69
Rot. Bonds9

About 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one

6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one (PubChem CID 83937736) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one.

Molecular Properties

Compound Name6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
PubChem CID83937736
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
SMILESCCCOc1cc(C)c(Cl)cc1C(CC)CCC(=O)CC
InChIInChI=1S/C18H27ClO2/c1-5-10-21-18-11-13(4)17(19)12-16(18)14(6-2)8-9-15(20)7-3/h11-12,14H,5-10H2,1-4H3
InChIKeyCKNMEVCCLLAIBZ-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
CID 83940950
5-(5-chloro-4-methyl-2-propoxyphenyl)heptan-2-amine
CID 83937769
6-(3,4-dipropoxyphenyl)octan-3-one
CID 83931984
6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
3-(5-chloro-4-methyl-2-propoxyphenyl)-3-(methylamino)propan-1-ol
CID 83937747
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
CID 83941200
6-(5-chloro-4-methyl-2-propoxyphenyl)heptan-3-amine
CID 83937721
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
CID 83939309
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one?
The IUPAC name of 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one (CID 83937736) is 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one.
What is the SMILES notation for 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one?
The canonical SMILES for 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one is CCCOc1cc(C)c(Cl)cc1C(CC)CCC(=O)CC.
What is the InChIKey of 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one?
The InChIKey is CKNMEVCCLLAIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-5-10-21-18-11-13(4)17(19)12-16(18)14(6-2)8-9-15(20)7-3/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one?
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one has a molecular weight of 310.87 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one is sourced from PubChem (CID 83937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).