3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate

C30H32O12 — CID 87754879

IUPAC3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate
SMILESCC(C)(CO)COC(=O)c1cccc(C(=O)OC(=O)/C=C\C(=O)OC(=O)c2cccc(C(=O)OCC(C)(C)CO)c2)c1
InChIInChI=1S/C30H32O12/c1-29(2,15-31)17-39-25(35)19-7-5-9-21(13-19)27(37)41-23(33)11-12-24(34)42-28(38)22-10-6-8-20(14-22)26(36)40-18-30(3,4)16-32/h5-14,31-32H,15-18H2,1-4H3/b12-11-
InChIKeyOXHNQGMZSNZDQU-QXMHVHEDSA-N
MW584.57 g/mol
LogP2.66
Rot. Bonds12

About 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate

3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate (PubChem CID 87754879) has the molecular formula C30H32O12 and a molecular weight of 584.57 g/mol. Its IUPAC name is 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate
PubChem CID87754879
Molecular FormulaC30H32O12
Molecular Weight584.57 g/mol
Exact Mass584.19
IUPAC Name3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate
SMILESCC(C)(CO)COC(=O)c1cccc(C(=O)OC(=O)/C=C\C(=O)OC(=O)c2cccc(C(=O)OCC(C)(C)CO)c2)c1
InChIInChI=1S/C30H32O12/c1-29(2,15-31)17-39-25(35)19-7-5-9-21(13-19)27(37)41-23(33)11-12-24(34)42-28(38)22-10-6-8-20(14-22)26(36)40-18-30(3,4)16-32/h5-14,31-32H,15-18H2,1-4H3/b12-11-
InChIKeyOXHNQGMZSNZDQU-QXMHVHEDSA-N
XLogP2.66
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate
CID 102314733
3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
CID 69129332
diethyl benzene-1,3-dicarboxylate
CID 12491
but-2-enoyl 3-bromobenzoate
CID 91080550
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate
CID 70217943
hydroxymethyl 3-methylbenzoate
CID 54320661
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
bis(2-methylpropanoyl) benzene-1,3-dicarboxylate
CID 57078360

Frequently Asked Questions

What is the IUPAC name of 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate (CID 87754879) is 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate is CC(C)(CO)COC(=O)c1cccc(C(=O)OC(=O)/C=C\C(=O)OC(=O)c2cccc(C(=O)OCC(C)(C)CO)c2)c1.
What is the InChIKey of 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate?
The InChIKey is OXHNQGMZSNZDQU-QXMHVHEDSA-N. The full InChI is InChI=1S/C30H32O12/c1-29(2,15-31)17-39-25(35)19-7-5-9-21(13-19)27(37)41-23(33)11-12-24(34)42-28(38)22-10-6-8-20(14-22)26(36)40-18-30(3,4)16-32/h5-14,31-32H,15-18H2,1-4H3/b12-11-.
What are the key properties of 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate?
3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate has a molecular weight of 584.57 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 87754879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).