[bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde

C29H44O12 — CID 88757868

IUPAC[bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde
SMILESCC(C)(C)C(=O)OC(OC(=O)C(C)(C)C)OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C22H38O9.C7H6O3/c1-19(2,3)13(23)27-17(28-14(24)20(4,5)6)31-18(29-15(25)21(7,8)9)30-16(26)22(10,11)12;8-4-5-1-2-6(9)7(10)3-5/h17-18H,1-12H3;1-4,9-10H
InChIKeyMSASHDJXFSOLDJ-UHFFFAOYSA-N
MW584.66 g/mol
LogP4.84
Rot. Bonds7

About [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde

[bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde (PubChem CID 88757868) has the molecular formula C29H44O12 and a molecular weight of 584.66 g/mol. Its IUPAC name is [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde.

Molecular Properties

Compound Name[bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde
PubChem CID88757868
Molecular FormulaC29H44O12
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name[bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde
SMILESCC(C)(C)C(=O)OC(OC(=O)C(C)(C)C)OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C22H38O9.C7H6O3/c1-19(2,3)13(23)27-17(28-14(24)20(4,5)6)31-18(29-15(25)21(7,8)9)30-16(26)22(10,11)12;8-4-5-1-2-6(9)7(10)3-5/h17-18H,1-12H3;1-4,9-10H
InChIKeyMSASHDJXFSOLDJ-UHFFFAOYSA-N
XLogP4.84
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582
3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 158431021
actinium;3,4-dihydroxybenzaldehyde;4-ethenylbenzene-1,2-diol
CID 160848068
3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane
CID 162524759
4-(4-formyl-2-hydroxyphenyl)-3-hydroxybenzaldehyde
CID 176967469
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
4-(dimethylamino)-3-hydroxybenzaldehyde
CID 21478067
2,3-dihydroxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 160982415
diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde
CID 174188033
2-(5-formyl-2-hydroxyphenoxy)-N,N-dimethylpropanamide
CID 19857254
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983

Frequently Asked Questions

What is the IUPAC name of [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde?
The IUPAC name of [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde (CID 88757868) is [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde.
What is the SMILES notation for [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde?
The canonical SMILES for [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde is CC(C)(C)C(=O)OC(OC(=O)C(C)(C)C)OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde?
The InChIKey is MSASHDJXFSOLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O9.C7H6O3/c1-19(2,3)13(23)27-17(28-14(24)20(4,5)6)31-18(29-15(25)21(7,8)9)30-16(26)22(10,11)12;8-4-5-1-2-6(9)7(10)3-5/h17-18H,1-12H3;1-4,9-10H.
What are the key properties of [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde?
[bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde has a molecular weight of 584.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2,2-dimethylpropanoyloxy)methoxy-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate;3,4-dihydroxybenzaldehyde is sourced from PubChem (CID 88757868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).