[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate

C34H30O12 — CID 58383093

IUPAC[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C34H30O12/c1-4-29(35)41-20-8-6-7-9-31(37)42-25-14-10-23(11-15-25)32(38)43-27-18-19-28(22(3)21-27)45-33(39)24-12-16-26(17-13-24)44-34(40)46-30(36)5-2/h4-5,10-19,21H,1-2,6-9,20H2,3H3
InChIKeyZSWOSHRMBUBIFB-UHFFFAOYSA-N
MW630.60 g/mol
LogP5.86
Rot. Bonds14

About [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate

[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (PubChem CID 58383093) has the molecular formula C34H30O12 and a molecular weight of 630.60 g/mol. Its IUPAC name is [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
PubChem CID58383093
Molecular FormulaC34H30O12
Molecular Weight630.60 g/mol
Exact Mass630.17
IUPAC Name[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C34H30O12/c1-4-29(35)41-20-8-6-7-9-31(37)42-25-14-10-23(11-15-25)32(38)43-27-18-19-28(22(3)21-27)45-33(39)24-12-16-26(17-13-24)44-34(40)46-30(36)5-2/h4-5,10-19,21H,1-2,6-9,20H2,3H3
InChIKeyZSWOSHRMBUBIFB-UHFFFAOYSA-N
XLogP5.86
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 59609237
[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
[4-[4-(6-bromohexanoyloxy)benzoyl]oxy-3-methylphenyl] 4-(6-bromohexanoyloxy)benzoate;[4-[4-(6-bromohexanoyloxy)benzoyl]oxy-3-methylphenyl] 4-pentanoyloxybenzoate;[3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-(6-bromohexanoyloxy)benzoate;bis([3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-pentanoyloxybenzoate);[3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxyphenyl] 4-pentanoyloxybenzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 159386034
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[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-methylbenzoate
CID 58583796
[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
CID 59582810
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 158771946
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The IUPAC name of [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (CID 58383093) is [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.
What is the SMILES notation for [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The canonical SMILES for [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is C=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The InChIKey is ZSWOSHRMBUBIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O12/c1-4-29(35)41-20-8-6-7-9-31(37)42-25-14-10-23(11-15-25)32(38)43-27-18-19-28(22(3)21-27)45-33(39)24-12-16-26(17-13-24)44-34(40)46-30(36)5-2/h4-5,10-19,21H,1-2,6-9,20H2,3H3.
What are the key properties of [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate has a molecular weight of 630.60 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is sourced from PubChem (CID 58383093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).