undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate

C31H42O5 — CID 91550878

IUPACundecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C31H42O5/c1-3-5-7-8-9-10-11-12-13-25-35-31(33)27-17-14-26(15-18-27)16-23-30(32)36-29-21-19-28(20-22-29)34-24-6-4-2/h14-23H,3-13,24-25H2,1-2H3
InChIKeyFXKBGTGFPPRNSH-UHFFFAOYSA-N
MW494.67 g/mol
LogP8.17
Rot. Bonds18

About undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate

undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 91550878) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameundecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
PubChem CID91550878
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Nameundecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C31H42O5/c1-3-5-7-8-9-10-11-12-13-25-35-31(33)27-17-14-26(15-18-27)16-23-30(32)36-29-21-19-28(20-22-29)34-24-6-4-2/h14-23H,3-13,24-25H2,1-2H3
InChIKeyFXKBGTGFPPRNSH-UHFFFAOYSA-N
XLogP8.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 58.17
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
CID 132561723
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68524985

Frequently Asked Questions

What is the IUPAC name of undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate (CID 91550878) is undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate is CCCCCCCCCCCOC(=O)c1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The InChIKey is FXKBGTGFPPRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-3-5-7-8-9-10-11-12-13-25-35-31(33)27-17-14-26(15-18-27)16-23-30(32)36-29-21-19-28(20-22-29)34-24-6-4-2/h14-23H,3-13,24-25H2,1-2H3.
What are the key properties of undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 494.67 g/mol, XLogP of 8.17, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 91550878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).