but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate

C59H82O9 — CID 91941188

IUPACbut-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
SMILESC=CCC.CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)c(C(=O)OCc3ccc(OCCC)cc3)c2)cc1
InChIInChI=1S/C55H74O9.C4H8/c1-4-7-9-11-13-15-17-19-21-23-40-60-48-33-27-45(28-34-48)53(56)63-50-37-38-52(51(42-50)55(58)62-43-44-25-31-47(32-26-44)59-39-6-3)64-54(57)46-29-35-49(36-30-46)61-41-24-22-20-18-16-14-12-10-8-5-2;1-3-4-2/h25-38,42H,4-24,39-41,43H2,1-3H3;3H,1,4H2,2H3
InChIKeyROZHBDKUNWGETD-UHFFFAOYSA-N
MW935.30 g/mol
LogP16.45
Rot. Bonds35

About but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate

but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate (PubChem CID 91941188) has the molecular formula C59H82O9 and a molecular weight of 935.30 g/mol. Its IUPAC name is but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate.

Molecular Properties

Compound Namebut-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
PubChem CID91941188
Molecular FormulaC59H82O9
Molecular Weight935.30 g/mol
Exact Mass934.60
IUPAC Namebut-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
SMILESC=CCC.CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)c(C(=O)OCc3ccc(OCCC)cc3)c2)cc1
InChIInChI=1S/C55H74O9.C4H8/c1-4-7-9-11-13-15-17-19-21-23-40-60-48-33-27-45(28-34-48)53(56)63-50-37-38-52(51(42-50)55(58)62-43-44-25-31-47(32-26-44)59-39-6-3)64-54(57)46-29-35-49(36-30-46)61-41-24-22-20-18-16-14-12-10-8-5-2;1-3-4-2/h25-38,42H,4-24,39-41,43H2,1-3H3;3H,1,4H2,2H3
InChIKeyROZHBDKUNWGETD-UHFFFAOYSA-N
XLogP16.45
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.30
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate
CID 102441481
bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 175194492
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate
CID 43835995
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021

Frequently Asked Questions

What is the IUPAC name of but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate?
The IUPAC name of but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate (CID 91941188) is but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate.
What is the SMILES notation for but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate?
The canonical SMILES for but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate is C=CCC.CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)c(C(=O)OCc3ccc(OCCC)cc3)c2)cc1.
What is the InChIKey of but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate?
The InChIKey is ROZHBDKUNWGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74O9.C4H8/c1-4-7-9-11-13-15-17-19-21-23-40-60-48-33-27-45(28-34-48)53(56)63-50-37-38-52(51(42-50)55(58)62-43-44-25-31-47(32-26-44)59-39-6-3)64-54(57)46-29-35-49(36-30-46)61-41-24-22-20-18-16-14-12-10-8-5-2;1-3-4-2/h25-38,42H,4-24,39-41,43H2,1-3H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate?
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate has a molecular weight of 935.30 g/mol, XLogP of 16.45, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 91941188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).