7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one

C16H22O3 — CID 151101475

IUPAC7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one
SMILESCC=CC(=O)CCCOc1ccc(CCC)c(O)c1
InChIInChI=1S/C16H22O3/c1-3-6-13-9-10-15(12-16(13)18)19-11-5-8-14(17)7-4-2/h4,7,9-10,12,18H,3,5-6,8,11H2,1-2H3
InChIKeyMOFDYFRVQQNPKJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.65
Rot. Bonds8

About 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one

7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one (PubChem CID 151101475) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one.

Molecular Properties

Compound Name7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one
PubChem CID151101475
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one
SMILESCC=CC(=O)CCCOc1ccc(CCC)c(O)c1
InChIInChI=1S/C16H22O3/c1-3-6-13-9-10-15(12-16(13)18)19-11-5-8-14(17)7-4-2/h4,7,9-10,12,18H,3,5-6,8,11H2,1-2H3
InChIKeyMOFDYFRVQQNPKJ-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-hexyl-3-hydroxyphenoxy)-N-(4-hydroxyphenyl)hexanamide
CID 11661279
5-methoxy-2-propylphenol
CID 12836519
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]propanoic acid
CID 67735917
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089
2-ethyl-5-(4-methoxybutoxy)phenol
CID 135193551
5-ethoxy-2-hexylphenol
CID 3021981
(4-butyl-3-hydroxyphenyl) propanoate
CID 175351679
4-[3-(2-hydroxy-4-prop-1-enoxyphenyl)propyl]benzene-1,3-diol
CID 139826647
4-(4-formyl-3-hydroxyphenoxy)-N-methylbutanamide
CID 142179795
5-butoxy-2-methylphenol
CID 59445644
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one?
The IUPAC name of 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one (CID 151101475) is 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one.
What is the SMILES notation for 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one?
The canonical SMILES for 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one is CC=CC(=O)CCCOc1ccc(CCC)c(O)c1.
What is the InChIKey of 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one?
The InChIKey is MOFDYFRVQQNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-6-13-9-10-15(12-16(13)18)19-11-5-8-14(17)7-4-2/h4,7,9-10,12,18H,3,5-6,8,11H2,1-2H3.
What are the key properties of 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one?
7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one has a molecular weight of 262.35 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-4-propylphenoxy)hept-2-en-4-one is sourced from PubChem (CID 151101475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).