[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate

C33H46O6 — CID 102272400

IUPAC[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C33H46O6/c1-4-5-6-13-24-36-29-18-16-28(17-19-29)33(35)39-31-22-20-30(21-23-31)37-25-14-11-9-7-8-10-12-15-26-38-32(34)27(2)3/h16-23H,2,4-15,24-26H2,1,3H3
InChIKeyUQYWXGMABOFRFC-UHFFFAOYSA-N
MW538.73 g/mol
LogP8.48
Rot. Bonds21

About [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate

[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate (PubChem CID 102272400) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
PubChem CID102272400
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C33H46O6/c1-4-5-6-13-24-36-29-18-16-28(17-19-29)33(35)39-31-22-20-30(21-23-31)37-25-14-11-9-7-8-10-12-15-26-38-32(34)27(2)3/h16-23H,2,4-15,24-26H2,1,3H3
InChIKeyUQYWXGMABOFRFC-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-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
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-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
CID 118216431
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate (CID 102272400) is [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate?
The InChIKey is UQYWXGMABOFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O6/c1-4-5-6-13-24-36-29-18-16-28(17-19-29)33(35)39-31-22-20-30(21-23-31)37-25-14-11-9-7-8-10-12-15-26-38-32(34)27(2)3/h16-23H,2,4-15,24-26H2,1,3H3.
What are the key properties of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate?
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate 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-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 102272400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).