3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one

C15H21ClO2 — CID 18759605

IUPAC3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(CCCCCCO)cc1
InChIInChI=1S/C15H21ClO2/c16-11-10-15(18)14-8-6-13(7-9-14)5-3-1-2-4-12-17/h6-9,17H,1-5,10-12H2
InChIKeyRNFDNMSKOGUGCH-UHFFFAOYSA-N
MW268.78 g/mol
LogP3.59
Rot. Bonds9

About 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one

3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one (PubChem CID 18759605) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one
PubChem CID18759605
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(CCCCCCO)cc1
InChIInChI=1S/C15H21ClO2/c16-11-10-15(18)14-8-6-13(7-9-14)5-3-1-2-4-12-17/h6-9,17H,1-5,10-12H2
InChIKeyRNFDNMSKOGUGCH-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone
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1-[4-(4-hydroxybutyl)phenyl]ethanone
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1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
2-[4-(3-chloropropanoyl)phenyl]acetate
CID 18790618
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561
1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one
CID 159902674
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
4-(12-hydroxydodecyl)phenol
CID 139809285
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
4-(3-chloropropyl)benzoyl chloride
CID 86624859

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one (CID 18759605) is 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one is O=C(CCCl)c1ccc(CCCCCCO)cc1.
What is the InChIKey of 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one?
The InChIKey is RNFDNMSKOGUGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c16-11-10-15(18)14-8-6-13(7-9-14)5-3-1-2-4-12-17/h6-9,17H,1-5,10-12H2.
What are the key properties of 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one?
3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one has a molecular weight of 268.78 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one is sourced from PubChem (CID 18759605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).