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

C15H21ClO2 — CID 112698728

IUPAC1-(5-chloro-2-methoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C15H21ClO2/c1-3-4-5-6-7-8-14(17)13-11-12(16)9-10-15(13)18-2/h9-11H,3-8H2,1-2H3
InChIKeyHHKJWHNBRPZRFQ-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.89
Rot. Bonds8

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

1-(5-chloro-2-methoxyphenyl)octan-1-one (PubChem CID 112698728) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)octan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)octan-1-one
PubChem CID112698728
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C15H21ClO2/c1-3-4-5-6-7-8-14(17)13-11-12(16)9-10-15(13)18-2/h9-11H,3-8H2,1-2H3
InChIKeyHHKJWHNBRPZRFQ-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.89
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

1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43161666
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)octan-1-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)octan-1-one (CID 112698728) is 1-(5-chloro-2-methoxyphenyl)octan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)octan-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)octan-1-one is CCCCCCCC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)octan-1-one?
The InChIKey is HHKJWHNBRPZRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-4-5-6-7-8-14(17)13-11-12(16)9-10-15(13)18-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)octan-1-one?
1-(5-chloro-2-methoxyphenyl)octan-1-one has a molecular weight of 268.78 g/mol, XLogP of 4.89, 8 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)octan-1-one is sourced from PubChem (CID 112698728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).