2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid

C19H39O5P — CID 151644791

IUPAC2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid
SMILESCCCCOP(=O)(O)C(CCC)(C(=O)O)C(C)(CCCC)CCCC
InChIInChI=1S/C19H39O5P/c1-6-10-14-18(5,15-11-7-2)19(13-9-4,17(20)21)25(22,23)24-16-12-8-3/h6-16H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyQTHASVCUKPAABN-UHFFFAOYSA-N
MW378.49 g/mol
LogP6.00
Rot. Bonds15

About 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid

2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid (PubChem CID 151644791) has the molecular formula C19H39O5P and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid.

Molecular Properties

Compound Name2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid
PubChem CID151644791
Molecular FormulaC19H39O5P
Molecular Weight378.49 g/mol
Exact Mass378.25
IUPAC Name2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid
SMILESCCCCOP(=O)(O)C(CCC)(C(=O)O)C(C)(CCCC)CCCC
InChIInChI=1S/C19H39O5P/c1-6-10-14-18(5,15-11-7-2)19(13-9-4,17(20)21)25(22,23)24-16-12-8-3/h6-16H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyQTHASVCUKPAABN-UHFFFAOYSA-N
XLogP6.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butoxy(tert-butyl)phosphinic acid
CID 15271226
2-tert-butyl-2-phosphonopentanoic acid
CID 151801076
azane;butyl dihydrogen phosphate
CID 173333807
butoxy(ethyl)phosphinic acid
CID 71353007
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
dibutyl hydrogen phosphate
CID 158586372
benzene;tributyl phosphate
CID 69440959
dibutoxyphosphorylmethylphosphonic acid
CID 57169344
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
terbium;tributyl phosphate
CID 90187591

Frequently Asked Questions

What is the IUPAC name of 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid?
The IUPAC name of 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid (CID 151644791) is 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid.
What is the SMILES notation for 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid?
The canonical SMILES for 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid is CCCCOP(=O)(O)C(CCC)(C(=O)O)C(C)(CCCC)CCCC.
What is the InChIKey of 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid?
The InChIKey is QTHASVCUKPAABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O5P/c1-6-10-14-18(5,15-11-7-2)19(13-9-4,17(20)21)25(22,23)24-16-12-8-3/h6-16H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid?
2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid has a molecular weight of 378.49 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid is sourced from PubChem (CID 151644791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).