[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate

C44H56O10 — CID 58019596

IUPAC[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C44H56O10/c1-4-5-6-13-30-49-37-22-18-35(19-23-37)43(47)53-39-26-28-40(29-27-39)54-44(48)36-20-24-38(25-21-36)50-31-14-9-7-8-10-15-32-51-41(45)17-12-11-16-33-52-42(46)34(2)3/h18-29H,2,4-17,30-33H2,1,3H3
InChIKeyRJYMHMZFQFRYBU-UHFFFAOYSA-N
MW744.92 g/mol
LogP10.03
Rot. Bonds27

About [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate

[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate (PubChem CID 58019596) has the molecular formula C44H56O10 and a molecular weight of 744.92 g/mol. Its IUPAC name is [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
PubChem CID58019596
Molecular FormulaC44H56O10
Molecular Weight744.92 g/mol
Exact Mass744.39
IUPAC Name[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C44H56O10/c1-4-5-6-13-30-49-37-22-18-35(19-23-37)43(47)53-39-26-28-40(29-27-39)54-44(48)36-20-24-38(25-21-36)50-31-14-9-7-8-10-15-32-51-41(45)17-12-11-16-33-52-42(46)34(2)3/h18-29H,2,4-17,30-33H2,1,3H3
InChIKeyRJYMHMZFQFRYBU-UHFFFAOYSA-N
XLogP10.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate with MolForge

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Related Compounds

[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
(4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 157457014
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
(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
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
CID 70290580

Frequently Asked Questions

What is the IUPAC name of [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate (CID 58019596) is [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate is C=C(C)C(=O)OCCCCCC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate?
The InChIKey is RJYMHMZFQFRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O10/c1-4-5-6-13-30-49-37-22-18-35(19-23-37)43(47)53-39-26-28-40(29-27-39)54-44(48)36-20-24-38(25-21-36)50-31-14-9-7-8-10-15-32-51-41(45)17-12-11-16-33-52-42(46)34(2)3/h18-29H,2,4-17,30-33H2,1,3H3.
What are the key properties of [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate?
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate has a molecular weight of 744.92 g/mol, XLogP of 10.03, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate is sourced from PubChem (CID 58019596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).