methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate

C20H30O5 — CID 10948102

IUPACmethyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate
SMILESCCCCCCc1c(OC)c(C=O)c(CCC)c(C(=O)OC)c1OC
InChIInChI=1S/C20H30O5/c1-6-8-9-10-12-15-18(23-3)16(13-21)14(11-7-2)17(19(15)24-4)20(22)25-5/h13H,6-12H2,1-5H3
InChIKeyIAHZARRHZYRRFI-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.38
Rot. Bonds11

About methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate

methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate (PubChem CID 10948102) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate.

Molecular Properties

Compound Namemethyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate
PubChem CID10948102
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate
SMILESCCCCCCc1c(OC)c(C=O)c(CCC)c(C(=O)OC)c1OC
InChIInChI=1S/C20H30O5/c1-6-8-9-10-12-15-18(23-3)16(13-21)14(11-7-2)17(19(15)24-4)20(22)25-5/h13H,6-12H2,1-5H3
InChIKeyIAHZARRHZYRRFI-UHFFFAOYSA-N
XLogP4.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
CID 11626991
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 3-ethyl-4-formyl-1-hydroxy-5-pentylpyrrole-2-carboxylate
CID 87292128
methyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006766
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
CID 46894610
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 174734976

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate?
The IUPAC name of methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate (CID 10948102) is methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate.
What is the SMILES notation for methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate?
The canonical SMILES for methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate is CCCCCCc1c(OC)c(C=O)c(CCC)c(C(=O)OC)c1OC.
What is the InChIKey of methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate?
The InChIKey is IAHZARRHZYRRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-8-9-10-12-15-18(23-3)16(13-21)14(11-7-2)17(19(15)24-4)20(22)25-5/h13H,6-12H2,1-5H3.
What are the key properties of methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate?
methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate has a molecular weight of 350.46 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-3-hexyl-2,4-dimethoxy-6-propylbenzoate is sourced from PubChem (CID 10948102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).