1-(3-chlorophenoxy)hept-6-en-2-one

C13H15ClO2 — CID 105104316

IUPAC1-(3-chlorophenoxy)hept-6-en-2-one
SMILESC=CCCCC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-2-3-4-7-12(15)10-16-13-8-5-6-11(14)9-13/h2,5-6,8-9H,1,3-4,7,10H2
InChIKeyGMPUTMNGKGFWJG-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.64
Rot. Bonds7

About 1-(3-chlorophenoxy)hept-6-en-2-one

1-(3-chlorophenoxy)hept-6-en-2-one (PubChem CID 105104316) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)hept-6-en-2-one.

Molecular Properties

Compound Name1-(3-chlorophenoxy)hept-6-en-2-one
PubChem CID105104316
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(3-chlorophenoxy)hept-6-en-2-one
SMILESC=CCCCC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-2-3-4-7-12(15)10-16-13-8-5-6-11(14)9-13/h2,5-6,8-9H,1,3-4,7,10H2
InChIKeyGMPUTMNGKGFWJG-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
CID 105107899
1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
2-(3-chlorophenoxy)-N-(prop-2-enylcarbamoyl)acetamide
CID 2707683
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
1-(3-chlorophenoxy)-4-ethyloctan-2-one
CID 105082041
5-(3-chlorophenoxy)pentanehydrazide
CID 63575491
(3-chlorophenyl) prop-2-enoate
CID 10241458
CID 131885829
CID 131885829

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)hept-6-en-2-one?
The IUPAC name of 1-(3-chlorophenoxy)hept-6-en-2-one (CID 105104316) is 1-(3-chlorophenoxy)hept-6-en-2-one.
What is the SMILES notation for 1-(3-chlorophenoxy)hept-6-en-2-one?
The canonical SMILES for 1-(3-chlorophenoxy)hept-6-en-2-one is C=CCCCC(=O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)hept-6-en-2-one?
The InChIKey is GMPUTMNGKGFWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-2-3-4-7-12(15)10-16-13-8-5-6-11(14)9-13/h2,5-6,8-9H,1,3-4,7,10H2.
What are the key properties of 1-(3-chlorophenoxy)hept-6-en-2-one?
1-(3-chlorophenoxy)hept-6-en-2-one has a molecular weight of 238.71 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)hept-6-en-2-one is sourced from PubChem (CID 105104316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).