[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C29H36O7 — CID 19013850

IUPAC[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC1OC(C)(C)OC1C(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C29H36O7/c1-5-7-8-9-10-11-20-32-22-14-12-21(13-15-22)27(30)33-23-16-18-24(19-17-23)34-28(31)26-25(6-2)35-29(3,4)36-26/h6,12-19,25-26H,2,5,7-11,20H2,1,3-4H3
InChIKeyQDHFGQMCVOUVMH-UHFFFAOYSA-N
MW496.60 g/mol
LogP6.26
Rot. Bonds13

About [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 19013850) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID19013850
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC1OC(C)(C)OC1C(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C29H36O7/c1-5-7-8-9-10-11-20-32-22-14-12-21(13-15-22)27(30)33-23-16-18-24(19-17-23)34-28(31)26-25(6-2)35-29(3,4)36-26/h6,12-19,25-26H,2,5,7-11,20H2,1,3-4H3
InChIKeyQDHFGQMCVOUVMH-UHFFFAOYSA-N
XLogP6.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octoxybenzoyl)oxyphenyl] (5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 57037355
[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19013847
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[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
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 19013850) is [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=CC1OC(C)(C)OC1C(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is QDHFGQMCVOUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O7/c1-5-7-8-9-10-11-20-32-22-14-12-21(13-15-22)27(30)33-23-16-18-24(19-17-23)34-28(31)26-25(6-2)35-29(3,4)36-26/h6,12-19,25-26H,2,5,7-11,20H2,1,3-4H3.
What are the key properties of [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 19013850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).