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

C38H34O14 — CID 59167282

IUPAC2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
SMILESC=C(C)C(=O)CC(COC(=O)c1ccccc1C(=O)OCC(CC(=O)C(=C)C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C38H34O14/c1-21(2)31(39)17-23(51-37(47)27-13-7-5-11-25(27)33(41)42)19-49-35(45)29-15-9-10-16-30(29)36(46)50-20-24(18-32(40)22(3)4)52-38(48)28-14-8-6-12-26(28)34(43)44/h5-16,23-24H,1,3,17-20H2,2,4H3,(H,41,42)(H,43,44)
InChIKeyUURVVYANWWZXOI-UHFFFAOYSA-N
MW714.68 g/mol
LogP4.92
Rot. Bonds18

About 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

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 (PubChem CID 59167282) has the molecular formula C38H34O14 and a molecular weight of 714.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
PubChem CID59167282
Molecular FormulaC38H34O14
Molecular Weight714.68 g/mol
Exact Mass714.19
IUPAC Name2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
SMILESC=C(C)C(=O)CC(COC(=O)c1ccccc1C(=O)OCC(CC(=O)C(=C)C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C38H34O14/c1-21(2)31(39)17-23(51-37(47)27-13-7-5-11-25(27)33(41)42)19-49-35(45)29-15-9-10-16-30(29)36(46)50-20-24(18-32(40)22(3)4)52-38(48)28-14-8-6-12-26(28)34(43)44/h5-16,23-24H,1,3,17-20H2,2,4H3,(H,41,42)(H,43,44)
InChIKeyUURVVYANWWZXOI-UHFFFAOYSA-N
XLogP4.92
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
CID 157121532
2-(2-acetyloxypropoxycarbonyl)benzoic acid
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2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate
CID 59167285
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid
CID 141057144
2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid
CID 141409155
2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
CID 178047653
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)CC(COC(=O)c1ccccc1C(=O)OCC(CC(=O)C(=C)C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is UURVVYANWWZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O14/c1-21(2)31(39)17-23(51-37(47)27-13-7-5-11-25(27)33(41)42)19-49-35(45)29-15-9-10-16-30(29)36(46)50-20-24(18-32(40)22(3)4)52-38(48)28-14-8-6-12-26(28)34(43)44/h5-16,23-24H,1,3,17-20H2,2,4H3,(H,41,42)(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 714.68 g/mol, XLogP of 4.92, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59167282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).