2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde

C37H36O8 — CID 102134444

IUPAC2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
SMILESCc1cccc(OCC(COc2cccc(C)c2C=O)(COc2cccc(C)c2C=O)COc2cccc(C)c2C=O)c1C=O
InChIInChI=1S/C37H36O8/c1-25-9-5-13-33(29(25)17-38)42-21-37(22-43-34-14-6-10-26(2)30(34)18-39,23-44-35-15-7-11-27(3)31(35)19-40)24-45-36-16-8-12-28(4)32(36)20-41/h5-20H,21-24H2,1-4H3
InChIKeyMUMXKXPIEXJGJV-UHFFFAOYSA-N
MW608.69 g/mol
LogP6.77
Rot. Bonds16

About 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde

2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde (PubChem CID 102134444) has the molecular formula C37H36O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde.

Molecular Properties

Compound Name2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
PubChem CID102134444
Molecular FormulaC37H36O8
Molecular Weight608.69 g/mol
Exact Mass608.24
IUPAC Name2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
SMILESCc1cccc(OCC(COc2cccc(C)c2C=O)(COc2cccc(C)c2C=O)COc2cccc(C)c2C=O)c1C=O
InChIInChI=1S/C37H36O8/c1-25-9-5-13-33(29(25)17-38)42-21-37(22-43-34-14-6-10-26(2)30(34)18-39,23-44-35-15-7-11-27(3)31(35)19-40)24-45-36-16-8-12-28(4)32(36)20-41/h5-20H,21-24H2,1-4H3
InChIKeyMUMXKXPIEXJGJV-UHFFFAOYSA-N
XLogP6.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(3-methylbut-2-enoxy)benzaldehyde
CID 101239649
2,6-dimethylbenzaldehyde
CID 159545887
2-(2-formyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 129205712
3-ethoxy-6-methylphthalaldehyde
CID 171004125
tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate
CID 159678975
2-[(2,3-dimethylphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003591
2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde
CID 58434372
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)
CID 167566807
N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]-2-(2-formyl-3-methylphenoxy)acetamide
CID 167136638
2-amino-6-methylbenzaldehyde
CID 23046538
2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid
CID 21082629
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde?
The IUPAC name of 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde (CID 102134444) is 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde.
What is the SMILES notation for 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde?
The canonical SMILES for 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde is Cc1cccc(OCC(COc2cccc(C)c2C=O)(COc2cccc(C)c2C=O)COc2cccc(C)c2C=O)c1C=O.
What is the InChIKey of 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde?
The InChIKey is MUMXKXPIEXJGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O8/c1-25-9-5-13-33(29(25)17-38)42-21-37(22-43-34-14-6-10-26(2)30(34)18-39,23-44-35-15-7-11-27(3)31(35)19-40)24-45-36-16-8-12-28(4)32(36)20-41/h5-20H,21-24H2,1-4H3.
What are the key properties of 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde?
2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde has a molecular weight of 608.69 g/mol, XLogP of 6.77, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde is sourced from PubChem (CID 102134444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).