[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate

C35H36O10 — CID 67775997

IUPAC[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate
SMILESC=CC(=O)C(O)CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC(O)C(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C35H36O10/c1-4-29(36)31(38)8-6-20-42-26-14-10-24(11-15-26)34(40)44-28-18-19-33(23(3)22-28)45-35(41)25-12-16-27(17-13-25)43-21-7-9-32(39)30(37)5-2/h4-5,10-19,22,31-32,38-39H,1-2,6-9,20-21H2,3H3
InChIKeyDQVIJRLOLUKOHH-UHFFFAOYSA-N
MW616.66 g/mol
LogP4.98
Rot. Bonds18

About [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate

[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate (PubChem CID 67775997) has the molecular formula C35H36O10 and a molecular weight of 616.66 g/mol. Its IUPAC name is [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate
PubChem CID67775997
Molecular FormulaC35H36O10
Molecular Weight616.66 g/mol
Exact Mass616.23
IUPAC Name[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate
SMILESC=CC(=O)C(O)CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC(O)C(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C35H36O10/c1-4-29(36)31(38)8-6-20-42-26-14-10-24(11-15-26)34(40)44-28-18-19-33(23(3)22-28)45-35(41)25-12-16-27(17-13-25)43-21-7-9-32(39)30(37)5-2/h4-5,10-19,22,31-32,38-39H,1-2,6-9,20-21H2,3H3
InChIKeyDQVIJRLOLUKOHH-UHFFFAOYSA-N
XLogP4.98
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.66
LogP ≤ 54.98
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate
CID 144914311
[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
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate?
The IUPAC name of [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate (CID 67775997) is [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate.
What is the SMILES notation for [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate?
The canonical SMILES for [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate is C=CC(=O)C(O)CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC(O)C(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate?
The InChIKey is DQVIJRLOLUKOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O10/c1-4-29(36)31(38)8-6-20-42-26-14-10-24(11-15-26)34(40)44-28-18-19-33(23(3)22-28)45-35(41)25-12-16-27(17-13-25)43-21-7-9-32(39)30(37)5-2/h4-5,10-19,22,31-32,38-39H,1-2,6-9,20-21H2,3H3.
What are the key properties of [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate?
[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate has a molecular weight of 616.66 g/mol, XLogP of 4.98, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate is sourced from PubChem (CID 67775997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).