1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone

C15H21ClO2 — CID 114209497

IUPAC1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClO2/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyXVRRJULGKVSDIS-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone

1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone (PubChem CID 114209497) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
PubChem CID114209497
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClO2/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyXVRRJULGKVSDIS-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.75
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-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
1-[4-(2-butoxyethoxy)-3-chlorophenyl]ethanone
CID 55132462
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
1-(4-acetyl-2-chlorophenoxy)butan-2-one
CID 99578755
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
1-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 65125936
1-(4-but-2-enoxy-3-chlorophenyl)ethanone
CID 76977275
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057
4-amino-3-(4,4-dimethylpentoxy)benzoic acid
CID 114209628
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone (CID 114209497) is 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone is CC(=O)c1ccc(OCCCC(C)(C)C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone?
The InChIKey is XVRRJULGKVSDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone?
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone has a molecular weight of 268.78 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone is sourced from PubChem (CID 114209497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).