3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid

C15H19ClO3 — CID 68524192

IUPAC3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCCCCCCl)cc1
InChIInChI=1S/C15H19ClO3/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18/h5-10H,1-4,11-12H2,(H,17,18)
InChIKeyQTSPYPBVHYYVHM-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.96
Rot. Bonds9

About 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid

3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid (PubChem CID 68524192) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
PubChem CID68524192
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCCCCCCl)cc1
InChIInChI=1S/C15H19ClO3/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18/h5-10H,1-4,11-12H2,(H,17,18)
InChIKeyQTSPYPBVHYYVHM-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid (CID 68524192) is 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCCCCCCl)cc1.
What is the InChIKey of 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid?
The InChIKey is QTSPYPBVHYYVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18/h5-10H,1-4,11-12H2,(H,17,18).
What are the key properties of 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid?
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.77 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68524192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).