[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate

C30H28O10 — CID 58612768

IUPAC[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H28O10/c1-2-27(32)36-19-5-3-4-6-20-37-30(35)40-26-13-9-22(10-14-26)29(34)39-25-17-15-24(16-18-25)38-28(33)21-7-11-23(31)12-8-21/h2,7-18,31H,1,3-6,19-20H2
InChIKeyKIWCVXDMDICVAU-UHFFFAOYSA-N
MW548.54 g/mol
LogP5.64
Rot. Bonds13

About [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate

[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate (PubChem CID 58612768) has the molecular formula C30H28O10 and a molecular weight of 548.54 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
PubChem CID58612768
Molecular FormulaC30H28O10
Molecular Weight548.54 g/mol
Exact Mass548.17
IUPAC Name[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H28O10/c1-2-27(32)36-19-5-3-4-6-20-37-30(35)40-26-13-9-22(10-14-26)29(34)39-25-17-15-24(16-18-25)38-28(33)21-7-11-23(31)12-8-21/h2,7-18,31H,1,3-6,19-20H2
InChIKeyKIWCVXDMDICVAU-UHFFFAOYSA-N
XLogP5.64
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate (CID 58612768) is [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate is C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
The InChIKey is KIWCVXDMDICVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O10/c1-2-27(32)36-19-5-3-4-6-20-37-30(35)40-26-13-9-22(10-14-26)29(34)39-25-17-15-24(16-18-25)38-28(33)21-7-11-23(31)12-8-21/h2,7-18,31H,1,3-6,19-20H2.
What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate has a molecular weight of 548.54 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 58612768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).