4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid

C44H52O16 — CID 144537692

IUPAC4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid
SMILESC=C(C)C(=C)OCC(COC(C)C(=C)CC(C)(C)C(C)OCC(COC(=C)C(=C)C)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C44H52O16/c1-23(2)26(6)55-19-32(59-42(53)30-12-14-34(38(45)46)36(16-30)40(49)50)21-57-28(8)25(5)18-44(10,11)29(9)58-22-33(20-56-27(7)24(3)4)60-43(54)31-13-15-35(39(47)48)37(17-31)41(51)52/h12-17,28-29,32-33H,1,3,5-7,18-22H2,2,4,8-11H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyCVHFHTPTFRVGNL-UHFFFAOYSA-N
MW836.88 g/mol
LogP7.23
Rot. Bonds26

About 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid

4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid (PubChem CID 144537692) has the molecular formula C44H52O16 and a molecular weight of 836.88 g/mol. Its IUPAC name is 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid.

Molecular Properties

Compound Name4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid
PubChem CID144537692
Molecular FormulaC44H52O16
Molecular Weight836.88 g/mol
Exact Mass836.33
IUPAC Name4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid
SMILESC=C(C)C(=C)OCC(COC(C)C(=C)CC(C)(C)C(C)OCC(COC(=C)C(=C)C)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C44H52O16/c1-23(2)26(6)55-19-32(59-42(53)30-12-14-34(38(45)46)36(16-30)40(49)50)21-57-28(8)25(5)18-44(10,11)29(9)58-22-33(20-56-27(7)24(3)4)60-43(54)31-13-15-35(39(47)48)37(17-31)41(51)52/h12-17,28-29,32-33H,1,3,5-7,18-22H2,2,4,8-11H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyCVHFHTPTFRVGNL-UHFFFAOYSA-N
XLogP7.23
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.88
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid
CID 173388586
4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid
CID 118199761
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
CID 59167282
2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
CID 54338839
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid
CID 175277977
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955
4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139774965

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid?
The IUPAC name of 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid (CID 144537692) is 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid.
What is the SMILES notation for 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid?
The canonical SMILES for 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid is C=C(C)C(=C)OCC(COC(C)C(=C)CC(C)(C)C(C)OCC(COC(=C)C(=C)C)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid?
The InChIKey is CVHFHTPTFRVGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O16/c1-23(2)26(6)55-19-32(59-42(53)30-12-14-34(38(45)46)36(16-30)40(49)50)21-57-28(8)25(5)18-44(10,11)29(9)58-22-33(20-56-27(7)24(3)4)60-43(54)31-13-15-35(39(47)48)37(17-31)41(51)52/h12-17,28-29,32-33H,1,3,5-7,18-22H2,2,4,8-11H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid?
4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid has a molecular weight of 836.88 g/mol, XLogP of 7.23, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid is sourced from PubChem (CID 144537692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).