2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid

C28H39ClO11 — CID 160796245

IUPAC2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid
SMILESCCOCOc1cc(C)c(C=O)c(OCOCC)c1.CCOCOc1cc(OCOCC)c(C(=O)O)c(C)c1Cl
InChIInChI=1S/C14H19ClO6.C14H20O5/c1-4-18-7-20-10-6-11(21-8-19-5-2)13(15)9(3)12(10)14(16)17;1-4-16-9-18-12-6-11(3)13(8-15)14(7-12)19-10-17-5-2/h6H,4-5,7-8H2,1-3H3,(H,16,17);6-8H,4-5,9-10H2,1-3H3
InChIKeySCMCSEYGAGWTPO-UHFFFAOYSA-N
MW587.06 g/mol
LogP5.65
Rot. Bonds18

About 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid

2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid (PubChem CID 160796245) has the molecular formula C28H39ClO11 and a molecular weight of 587.06 g/mol. Its IUPAC name is 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid
PubChem CID160796245
Molecular FormulaC28H39ClO11
Molecular Weight587.06 g/mol
Exact Mass586.22
IUPAC Name2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid
SMILESCCOCOc1cc(C)c(C=O)c(OCOCC)c1.CCOCOc1cc(OCOCC)c(C(=O)O)c(C)c1Cl
InChIInChI=1S/C14H19ClO6.C14H20O5/c1-4-18-7-20-10-6-11(21-8-19-5-2)13(15)9(3)12(10)14(16)17;1-4-16-9-18-12-6-11(3)13(8-15)14(7-12)19-10-17-5-2/h6H,4-5,7-8H2,1-3H3,(H,16,17);6-8H,4-5,9-10H2,1-3H3
InChIKeySCMCSEYGAGWTPO-UHFFFAOYSA-N
XLogP5.65
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
CID 88935923
4-formyl-3,5-dimethylphthalic acid
CID 121217143
2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867
4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid
CID 142582925
2,4-dimethyl-6-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 158102826
2-ethoxy-4,6-dimethylbenzoic acid
CID 22956565
1,3-dichloro-5-(ethoxymethoxy)benzene
CID 175806950
3-chloro-2-ethoxy-5,6-dimethylbenzaldehyde
CID 171085182
6-chloro-3,4-diethoxy-2-methylbenzoic acid
CID 140590154
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid?
The IUPAC name of 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid (CID 160796245) is 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid.
What is the SMILES notation for 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid?
The canonical SMILES for 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid is CCOCOc1cc(C)c(C=O)c(OCOCC)c1.CCOCOc1cc(OCOCC)c(C(=O)O)c(C)c1Cl.
What is the InChIKey of 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid?
The InChIKey is SCMCSEYGAGWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO6.C14H20O5/c1-4-18-7-20-10-6-11(21-8-19-5-2)13(15)9(3)12(10)14(16)17;1-4-16-9-18-12-6-11(3)13(8-15)14(7-12)19-10-17-5-2/h6H,4-5,7-8H2,1-3H3,(H,16,17);6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid?
2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid has a molecular weight of 587.06 g/mol, XLogP of 5.65, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(ethoxymethoxy)-6-methylbenzaldehyde;3-chloro-4,6-bis(ethoxymethoxy)-2-methylbenzoic acid is sourced from PubChem (CID 160796245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).