benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate

C24H24O4 — CID 87367032

IUPACbenzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
SMILESCC(=O)Oc1ccc(C=O)c(COc2c(C)cccc2C)c1.c1ccccc1
InChIInChI=1S/C18H18O4.C6H6/c1-12-5-4-6-13(2)18(12)21-11-16-9-17(22-14(3)20)8-7-15(16)10-19;1-2-4-6-5-3-1/h4-10H,11H2,1-3H3;1-6H
InChIKeyDSIGUCIFCSYWSV-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.31
Rot. Bonds5

About benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate

benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate (PubChem CID 87367032) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate.

Molecular Properties

Compound Namebenzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
PubChem CID87367032
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Namebenzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
SMILESCC(=O)Oc1ccc(C=O)c(COc2c(C)cccc2C)c1.c1ccccc1
InChIInChI=1S/C18H18O4.C6H6/c1-12-5-4-6-13(2)18(12)21-11-16-9-17(22-14(3)20)8-7-15(16)10-19;1-2-4-6-5-3-1/h4-10H,11H2,1-3H3;1-6H
InChIKeyDSIGUCIFCSYWSV-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxybenzaldehyde
CID 87211698
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
CID 141220884
(2-ethyl-6-formylphenyl) acetate
CID 156902957
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
(4-formyl-3-methylphenyl) ethaneperoxoate
CID 158707388
1-[2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxyphenyl]-2-iminoethanone
CID 123386972

Frequently Asked Questions

What is the IUPAC name of benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate?
The IUPAC name of benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate (CID 87367032) is benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate.
What is the SMILES notation for benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate?
The canonical SMILES for benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate is CC(=O)Oc1ccc(C=O)c(COc2c(C)cccc2C)c1.c1ccccc1.
What is the InChIKey of benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate?
The InChIKey is DSIGUCIFCSYWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C6H6/c1-12-5-4-6-13(2)18(12)21-11-16-9-17(22-14(3)20)8-7-15(16)10-19;1-2-4-6-5-3-1/h4-10H,11H2,1-3H3;1-6H.
What are the key properties of benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate?
benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate has a molecular weight of 376.45 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate is sourced from PubChem (CID 87367032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).