[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate

C34H42O10 — CID 130395115

IUPAC[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate
SMILESC=C(C)C(=O)OCCCCC(O)COC(=O)c1ccc(-c2ccc(C(=O)OC(CO)CCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C34H42O10/c1-23(2)31(37)41-19-7-5-9-29(36)22-43-33(39)27-15-11-25(12-16-27)26-13-17-28(18-14-26)34(40)44-30(21-35)10-6-8-20-42-32(38)24(3)4/h11-18,29-30,35-36H,1,3,5-10,19-22H2,2,4H3
InChIKeyXGDVCXPBCDGMFW-UHFFFAOYSA-N
MW610.70 g/mol
LogP4.97
Rot. Bonds19

About [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate

[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate (PubChem CID 130395115) has the molecular formula C34H42O10 and a molecular weight of 610.70 g/mol. Its IUPAC name is [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate
PubChem CID130395115
Molecular FormulaC34H42O10
Molecular Weight610.70 g/mol
Exact Mass610.28
IUPAC Name[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate
SMILESC=C(C)C(=O)OCCCCC(O)COC(=O)c1ccc(-c2ccc(C(=O)OC(CO)CCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C34H42O10/c1-23(2)31(37)41-19-7-5-9-29(36)22-43-33(39)27-15-11-25(12-16-27)26-13-17-28(18-14-26)34(40)44-30(21-35)10-6-8-20-42-32(38)24(3)4/h11-18,29-30,35-36H,1,3,5-10,19-22H2,2,4H3
InChIKeyXGDVCXPBCDGMFW-UHFFFAOYSA-N
XLogP4.97
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate
CID 130395501
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 15451984
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
CID 70212001
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate?
The IUPAC name of [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate (CID 130395115) is [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate.
What is the SMILES notation for [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate?
The canonical SMILES for [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate is C=C(C)C(=O)OCCCCC(O)COC(=O)c1ccc(-c2ccc(C(=O)OC(CO)CCCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate?
The InChIKey is XGDVCXPBCDGMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O10/c1-23(2)31(37)41-19-7-5-9-29(36)22-43-33(39)27-15-11-25(12-16-27)26-13-17-28(18-14-26)34(40)44-30(21-35)10-6-8-20-42-32(38)24(3)4/h11-18,29-30,35-36H,1,3,5-10,19-22H2,2,4H3.
What are the key properties of [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate?
[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate has a molecular weight of 610.70 g/mol, XLogP of 4.97, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate is sourced from PubChem (CID 130395115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).