4-butoxybenzene-1,3-dicarbaldehyde

C12H14O3 — CID 155702679

IUPAC4-butoxybenzene-1,3-dicarbaldehyde
SMILESCCCCOc1ccc(C=O)cc1C=O
InChIInChI=1S/C12H14O3/c1-2-3-6-15-12-5-4-10(8-13)7-11(12)9-14/h4-5,7-9H,2-3,6H2,1H3
InChIKeyMIEOCXFCCVCRGQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.49
Rot. Bonds6

About 4-butoxybenzene-1,3-dicarbaldehyde

4-butoxybenzene-1,3-dicarbaldehyde (PubChem CID 155702679) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-butoxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-butoxybenzene-1,3-dicarbaldehyde
PubChem CID155702679
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-butoxybenzene-1,3-dicarbaldehyde
SMILESCCCCOc1ccc(C=O)cc1C=O
InChIInChI=1S/C12H14O3/c1-2-3-6-15-12-5-4-10(8-13)7-11(12)9-14/h4-5,7-9H,2-3,6H2,1H3
InChIKeyMIEOCXFCCVCRGQ-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.49
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

3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-butoxy-4-methylbenzaldehyde
CID 91636264
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800
2-butoxy-4-methylbenzaldehyde
CID 162455333
4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
CID 15045720
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
3-nitro-4-propoxybenzaldehyde
CID 28690176

Frequently Asked Questions

What is the IUPAC name of 4-butoxybenzene-1,3-dicarbaldehyde?
The IUPAC name of 4-butoxybenzene-1,3-dicarbaldehyde (CID 155702679) is 4-butoxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-butoxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-butoxybenzene-1,3-dicarbaldehyde is CCCCOc1ccc(C=O)cc1C=O.
What is the InChIKey of 4-butoxybenzene-1,3-dicarbaldehyde?
The InChIKey is MIEOCXFCCVCRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-6-15-12-5-4-10(8-13)7-11(12)9-14/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 4-butoxybenzene-1,3-dicarbaldehyde?
4-butoxybenzene-1,3-dicarbaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 155702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).