3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid

C29H38O5 — CID 70439093

IUPAC3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C29H38O5/c1-3-4-5-6-7-8-9-10-11-12-21-33-26-19-15-25(16-20-26)29(32)34-27-17-13-24(14-18-27)22-23(2)28(30)31/h13-20,22H,3-12,21H2,1-2H3,(H,30,31)
InChIKeyWRUPXCVPEUMHKC-UHFFFAOYSA-N
MW466.62 g/mol
LogP7.69
Rot. Bonds16

About 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid

3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 70439093) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
PubChem CID70439093
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C29H38O5/c1-3-4-5-6-7-8-9-10-11-12-21-33-26-19-15-25(16-20-26)29(32)34-27-17-13-24(14-18-27)22-23(2)28(30)31/h13-20,22H,3-12,21H2,1-2H3,(H,30,31)
InChIKeyWRUPXCVPEUMHKC-UHFFFAOYSA-N
XLogP7.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate
CID 56639344
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid (CID 70439093) is 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=C(C)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is WRUPXCVPEUMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-3-4-5-6-7-8-9-10-11-12-21-33-26-19-15-25(16-20-26)29(32)34-27-17-13-24(14-18-27)22-23(2)28(30)31/h13-20,22H,3-12,21H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 466.62 g/mol, XLogP of 7.69, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 70439093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).