4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid

C30H36O7 — CID 70290580

IUPAC4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2)cc1)C(=O)O
InChIInChI=1S/C30H36O7/c1-4-5-6-7-8-9-19-35-26-16-12-24(13-17-26)30(34)37-27-14-10-23(11-15-27)21-25(28(31)32)18-20-36-29(33)22(2)3/h10-17,21H,2,4-9,18-20H2,1,3H3,(H,31,32)
InChIKeyDMPYGPPXSJNADL-UHFFFAOYSA-N
MW508.61 g/mol
LogP6.62
Rot. Bonds16

About 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid

4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid (PubChem CID 70290580) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
PubChem CID70290580
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2)cc1)C(=O)O
InChIInChI=1S/C30H36O7/c1-4-5-6-7-8-9-19-35-26-16-12-24(13-17-26)30(34)37-27-14-10-23(11-15-27)21-25(28(31)32)18-20-36-29(33)22(2)3/h10-17,21H,2,4-9,18-20H2,1,3H3,(H,31,32)
InChIKeyDMPYGPPXSJNADL-UHFFFAOYSA-N
XLogP6.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid with MolForge

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Related Compounds

2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70290713
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid (CID 70290580) is 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid is C=C(C)C(=O)OCCC(=Cc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2)cc1)C(=O)O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid?
The InChIKey is DMPYGPPXSJNADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O7/c1-4-5-6-7-8-9-19-35-26-16-12-24(13-17-26)30(34)37-27-14-10-23(11-15-27)21-25(28(31)32)18-20-36-29(33)22(2)3/h10-17,21H,2,4-9,18-20H2,1,3H3,(H,31,32).
What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid?
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid has a molecular weight of 508.61 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid is sourced from PubChem (CID 70290580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).