dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate

C23H34O6 — CID 71407122

IUPACdimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOc1c(C(=O)OC)cc(C=O)cc1C(=O)OC
InChIInChI=1S/C23H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-29-21-19(22(25)27-2)15-18(17-24)16-20(21)23(26)28-3/h15-17H,4-14H2,1-3H3
InChIKeyFXIAMJVMHLZDCR-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.37
Rot. Bonds15

About dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate

dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate (PubChem CID 71407122) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
PubChem CID71407122
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namedimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOc1c(C(=O)OC)cc(C=O)cc1C(=O)OC
InChIInChI=1S/C23H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-29-21-19(22(25)27-2)15-18(17-24)16-20(21)23(26)28-3/h15-17H,4-14H2,1-3H3
InChIKeyFXIAMJVMHLZDCR-UHFFFAOYSA-N
XLogP5.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
3,4,5-trihexoxybenzaldehyde
CID 15316903
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide
CID 173199656
3,5-didodecoxybenzaldehyde
CID 23127431
methyl 3-amino-2-methoxy-5-octoxybenzoate
CID 102129400
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate
CID 155369523
4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate (CID 71407122) is dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate is CCCCCCCCCCCCOc1c(C(=O)OC)cc(C=O)cc1C(=O)OC.
What is the InChIKey of dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate?
The InChIKey is FXIAMJVMHLZDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-29-21-19(22(25)27-2)15-18(17-24)16-20(21)23(26)28-3/h15-17H,4-14H2,1-3H3.
What are the key properties of dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate?
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate has a molecular weight of 406.52 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 71407122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).