(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate

C33H46O6 — CID 122403245

IUPAC(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C33H46O6/c1-4-5-24-36-30-20-22-31(23-21-30)39-33(35)28-16-18-29(19-17-28)37-25-14-12-10-8-6-7-9-11-13-15-26-38-32(34)27(2)3/h16-23H,2,4-15,24-26H2,1,3H3
InChIKeyJUAOPKBFCZWNKX-UHFFFAOYSA-N
MW538.73 g/mol
LogP8.48
Rot. Bonds21

About (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate (PubChem CID 122403245) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
PubChem CID122403245
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C33H46O6/c1-4-5-24-36-30-20-22-31(23-21-30)39-33(35)28-16-18-29(19-17-28)37-25-14-12-10-8-6-7-9-11-13-15-26-38-32(34)27(2)3/h16-23H,2,4-15,24-26H2,1,3H3
InChIKeyJUAOPKBFCZWNKX-UHFFFAOYSA-N
XLogP8.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.48
H-Bond Donors ≤ 50
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'}

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Related Compounds

[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
CID 118216431
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
The IUPAC name of (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate (CID 122403245) is (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
The canonical SMILES for (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
The InChIKey is JUAOPKBFCZWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O6/c1-4-5-24-36-30-20-22-31(23-21-30)39-33(35)28-16-18-29(19-17-28)37-25-14-12-10-8-6-7-9-11-13-15-26-38-32(34)27(2)3/h16-23H,2,4-15,24-26H2,1,3H3.
What are the key properties of (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate has a molecular weight of 538.73 g/mol, XLogP of 8.48, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate is sourced from PubChem (CID 122403245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).