4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde

C16H25O5P — CID 15045720

IUPAC4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
SMILESCCCCOc1ccc(C=O)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C16H25O5P/c1-4-7-10-19-16-9-8-14(12-17)11-15(16)13-22(18,20-5-2)21-6-3/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKeyASRRKXNIFKIKAI-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.44
Rot. Bonds11

About 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde

4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde (PubChem CID 15045720) has the molecular formula C16H25O5P and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
PubChem CID15045720
Molecular FormulaC16H25O5P
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
SMILESCCCCOc1ccc(C=O)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C16H25O5P/c1-4-7-10-19-16-9-8-14(12-17)11-15(16)13-22(18,20-5-2)21-6-3/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKeyASRRKXNIFKIKAI-UHFFFAOYSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.44
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
CID 101207069
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
3-butoxy-4-methylbenzaldehyde
CID 91636264
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
CID 102026642
1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
CID 101261324
1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
CID 87449590

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde?
The IUPAC name of 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde (CID 15045720) is 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde.
What is the SMILES notation for 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde?
The canonical SMILES for 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde is CCCCOc1ccc(C=O)cc1CP(=O)(OCC)OCC.
What is the InChIKey of 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde?
The InChIKey is ASRRKXNIFKIKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O5P/c1-4-7-10-19-16-9-8-14(12-17)11-15(16)13-22(18,20-5-2)21-6-3/h8-9,11-12H,4-7,10,13H2,1-3H3.
What are the key properties of 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde?
4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde has a molecular weight of 328.35 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde is sourced from PubChem (CID 15045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).