[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate

C27H32O7 — CID 101260763

IUPAC[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C27H32O7/c1-4-5-18-31-22-12-10-21(11-13-22)27(30)34-24-16-14-23(15-17-24)33-25(28)9-7-6-8-19-32-26(29)20(2)3/h10-17H,2,4-9,18-19H2,1,3H3
InChIKeyWDWPFEBMPNFQDZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.67
Rot. Bonds14

About [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate

[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate (PubChem CID 101260763) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
PubChem CID101260763
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C27H32O7/c1-4-5-18-31-22-12-10-21(11-13-22)27(30)34-24-16-14-23(15-17-24)33-25(28)9-7-6-8-19-32-26(29)20(2)3/h10-17H,2,4-9,18-19H2,1,3H3
InChIKeyWDWPFEBMPNFQDZ-UHFFFAOYSA-N
XLogP5.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
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-[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-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
(4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 157457014
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
CID 118216431
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate (CID 101260763) is [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate is C=C(C)C(=O)OCCCCCC(=O)Oc1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate?
The InChIKey is WDWPFEBMPNFQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O7/c1-4-5-18-31-22-12-10-21(11-13-22)27(30)34-24-16-14-23(15-17-24)33-25(28)9-7-6-8-19-32-26(29)20(2)3/h10-17H,2,4-9,18-19H2,1,3H3.
What are the key properties of [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate?
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate has a molecular weight of 468.55 g/mol, XLogP of 5.67, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 101260763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).