(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid

C17H29O4P — CID 56611232

IUPAC(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
SMILESCCCCc1cc(CP(=O)(O)OCC)cc(CCCC)c1O
InChIInChI=1S/C17H29O4P/c1-4-7-9-15-11-14(13-22(19,20)21-6-3)12-16(17(15)18)10-8-5-2/h11-12,18H,4-10,13H2,1-3H3,(H,19,20)
InChIKeyNNSWDIQMMATPKM-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.80
Rot. Bonds10

About (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid

(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid (PubChem CID 56611232) has the molecular formula C17H29O4P and a molecular weight of 328.39 g/mol. Its IUPAC name is (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
PubChem CID56611232
Molecular FormulaC17H29O4P
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
SMILESCCCCc1cc(CP(=O)(O)OCC)cc(CCCC)c1O
InChIInChI=1S/C17H29O4P/c1-4-7-9-15-11-14(13-22(19,20)21-6-3)12-16(17(15)18)10-8-5-2/h11-12,18H,4-10,13H2,1-3H3,(H,19,20)
InChIKeyNNSWDIQMMATPKM-UHFFFAOYSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
CID 87175618
2-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylphenol
CID 21406058
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-ethyl-6-propylphenol
CID 66988794
2-butyl-4-pentyl-6-propylphenol
CID 66878895
4-(diethoxyphosphorylmethyl)-2,6-bis(2-methylpropyl)phenol
CID 58559829
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-ethyl-6-pentyl-4-propylphenol
CID 66878892
2-(aminomethyl)-4,6-dibutylphenol
CID 167065415

Frequently Asked Questions

What is the IUPAC name of (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid?
The IUPAC name of (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid (CID 56611232) is (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid.
What is the SMILES notation for (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid?
The canonical SMILES for (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid is CCCCc1cc(CP(=O)(O)OCC)cc(CCCC)c1O.
What is the InChIKey of (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid?
The InChIKey is NNSWDIQMMATPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O4P/c1-4-7-9-15-11-14(13-22(19,20)21-6-3)12-16(17(15)18)10-8-5-2/h11-12,18H,4-10,13H2,1-3H3,(H,19,20).
What are the key properties of (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid?
(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid has a molecular weight of 328.39 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid is sourced from PubChem (CID 56611232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).