tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate

C28H36O5 — CID 154344431

IUPACtert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCCCCCCCCO)cc2)cc1
InChIInChI=1S/C28H36O5/c1-28(2,3)33-26(30)19-12-22-10-13-23(14-11-22)27(31)24-15-17-25(18-16-24)32-21-9-7-5-4-6-8-20-29/h10-19,29H,4-9,20-21H2,1-3H3
InChIKeyDSVIXYZAJGXQCN-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.98
Rot. Bonds13

About tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate (PubChem CID 154344431) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
PubChem CID154344431
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCCCCCCCCO)cc2)cc1
InChIInChI=1S/C28H36O5/c1-28(2,3)33-26(30)19-12-22-10-13-23(14-11-22)27(31)24-15-17-25(18-16-24)32-21-9-7-5-4-6-8-20-29/h10-19,29H,4-9,20-21H2,1-3H3
InChIKeyDSVIXYZAJGXQCN-UHFFFAOYSA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471
butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate
CID 170308257
[4-(6-hydroxyhexoxy)phenyl]-[4-[(E)-prop-1-enyl]phenyl]methanone
CID 144696670
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
CID 163788466
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate (CID 154344431) is tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCCCCCCCCO)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate?
The InChIKey is DSVIXYZAJGXQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-28(2,3)33-26(30)19-12-22-10-13-23(14-11-22)27(31)24-15-17-25(18-16-24)32-21-9-7-5-4-6-8-20-29/h10-19,29H,4-9,20-21H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate has a molecular weight of 452.59 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 154344431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).