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

C30H30O8 — CID 142223934

IUPAC[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)c(C)c2)cc1
InChIInChI=1S/C30H30O8/c1-3-28(32)36-19-7-5-4-6-18-35-25-14-10-23(11-15-25)29(33)37-26-16-17-27(21(2)20-26)38-30(34)22-8-12-24(31)13-9-22/h3,8-17,20,31H,1,4-7,18-19H2,2H3
InChIKeyAGOKPQDIAVPKJJ-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.81
Rot. Bonds13

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

[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate (PubChem CID 142223934) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
PubChem CID142223934
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)c(C)c2)cc1
InChIInChI=1S/C30H30O8/c1-3-28(32)36-19-7-5-4-6-18-35-25-14-10-23(11-15-25)29(33)37-26-16-17-27(21(2)20-26)38-30(34)22-8-12-24(31)13-9-22/h3,8-17,20,31H,1,4-7,18-19H2,2H3
InChIKeyAGOKPQDIAVPKJJ-UHFFFAOYSA-N
XLogP5.81
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[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
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
The IUPAC name of [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate (CID 142223934) is [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
The canonical SMILES for [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
The InChIKey is AGOKPQDIAVPKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-3-28(32)36-19-7-5-4-6-18-35-25-14-10-23(11-15-25)29(33)37-26-16-17-27(21(2)20-26)38-30(34)22-8-12-24(31)13-9-22/h3,8-17,20,31H,1,4-7,18-19H2,2H3.
What are the key properties of [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate?
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate has a molecular weight of 518.56 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 142223934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).