4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate

C16H18O3 — CID 59700398

IUPAC4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C#CC)cc1
InChIInChI=1S/C16H18O3/c1-3-7-14-8-10-15(11-9-14)18-12-5-6-13-19-16(17)4-2/h4,8-11H,2,5-6,12-13H2,1H3
InChIKeyGOGISGKKVJPNLM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.95
Rot. Bonds7

About 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate

4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate (PubChem CID 59700398) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
PubChem CID59700398
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C#CC)cc1
InChIInChI=1S/C16H18O3/c1-3-7-14-8-10-15(11-9-14)18-12-5-6-13-19-16(17)4-2/h4,8-11H,2,5-6,12-13H2,1H3
InChIKeyGOGISGKKVJPNLM-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117

Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate?
The IUPAC name of 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate (CID 59700398) is 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate.
What is the SMILES notation for 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate?
The canonical SMILES for 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C#CC)cc1.
What is the InChIKey of 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate?
The InChIKey is GOGISGKKVJPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-7-14-8-10-15(11-9-14)18-12-5-6-13-19-16(17)4-2/h4,8-11H,2,5-6,12-13H2,1H3.
What are the key properties of 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate?
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate has a molecular weight of 258.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate is sourced from PubChem (CID 59700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).