2,4-dibutoxy-5-tert-butylbenzaldehyde

C19H30O3 — CID 89282497

IUPAC2,4-dibutoxy-5-tert-butylbenzaldehyde
SMILESCCCCOc1cc(OCCCC)c(C(C)(C)C)cc1C=O
InChIInChI=1S/C19H30O3/c1-6-8-10-21-17-13-18(22-11-9-7-2)16(19(3,4)5)12-15(17)14-20/h12-14H,6-11H2,1-5H3
InChIKeyQYZQHHTYGGDQKN-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.15
Rot. Bonds9

About 2,4-dibutoxy-5-tert-butylbenzaldehyde

2,4-dibutoxy-5-tert-butylbenzaldehyde (PubChem CID 89282497) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,4-dibutoxy-5-tert-butylbenzaldehyde.

Molecular Properties

Compound Name2,4-dibutoxy-5-tert-butylbenzaldehyde
PubChem CID89282497
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2,4-dibutoxy-5-tert-butylbenzaldehyde
SMILESCCCCOc1cc(OCCCC)c(C(C)(C)C)cc1C=O
InChIInChI=1S/C19H30O3/c1-6-8-10-21-17-13-18(22-11-9-7-2)16(19(3,4)5)12-15(17)14-20/h12-14H,6-11H2,1-5H3
InChIKeyQYZQHHTYGGDQKN-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
2-butoxy-4-methylbenzaldehyde
CID 162455333
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
7-butoxy-2-oxochromene-6-carbaldehyde
CID 88582324
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]benzaldehyde
CID 20988456
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutoxy-5-tert-butylbenzaldehyde?
The IUPAC name of 2,4-dibutoxy-5-tert-butylbenzaldehyde (CID 89282497) is 2,4-dibutoxy-5-tert-butylbenzaldehyde.
What is the SMILES notation for 2,4-dibutoxy-5-tert-butylbenzaldehyde?
The canonical SMILES for 2,4-dibutoxy-5-tert-butylbenzaldehyde is CCCCOc1cc(OCCCC)c(C(C)(C)C)cc1C=O.
What is the InChIKey of 2,4-dibutoxy-5-tert-butylbenzaldehyde?
The InChIKey is QYZQHHTYGGDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-8-10-21-17-13-18(22-11-9-7-2)16(19(3,4)5)12-15(17)14-20/h12-14H,6-11H2,1-5H3.
What are the key properties of 2,4-dibutoxy-5-tert-butylbenzaldehyde?
2,4-dibutoxy-5-tert-butylbenzaldehyde has a molecular weight of 306.45 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutoxy-5-tert-butylbenzaldehyde is sourced from PubChem (CID 89282497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).