butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid

C19H39O3P — CID 87460197

IUPACbutan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid
SMILESC=CCCC(CCCCCCCCCC)P(=O)(O)OC(C)CC
InChIInChI=1S/C19H39O3P/c1-5-8-10-11-12-13-14-15-17-19(16-9-6-2)23(20,21)22-18(4)7-3/h6,18-19H,2,5,7-17H2,1,3-4H3,(H,20,21)
InChIKeyOKDIYHKFEQZLSU-UHFFFAOYSA-N
MW346.49 g/mol
LogP6.85
Rot. Bonds16

About butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid

butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid (PubChem CID 87460197) has the molecular formula C19H39O3P and a molecular weight of 346.49 g/mol. Its IUPAC name is butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid
PubChem CID87460197
Molecular FormulaC19H39O3P
Molecular Weight346.49 g/mol
Exact Mass346.26
IUPAC Namebutan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid
SMILESC=CCCC(CCCCCCCCCC)P(=O)(O)OC(C)CC
InChIInChI=1S/C19H39O3P/c1-5-8-10-11-12-13-14-15-17-19(16-9-6-2)23(20,21)22-18(4)7-3/h6,18-19H,2,5,7-17H2,1,3-4H3,(H,20,21)
InChIKeyOKDIYHKFEQZLSU-UHFFFAOYSA-N
XLogP6.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadec-1-ene;phosphoric acid
CID 172734744
5-methylheptadec-1-ene
CID 172780073
5-methylicos-1-ene
CID 145462707
nonan-3-ylphosphonic acid
CID 151472369
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
CID 129390512
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
8-methylnonadec-1-ene
CID 90877384
decan-2-yloxy(methyl)phosphinate
CID 170850603

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid?
The IUPAC name of butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid (CID 87460197) is butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid?
The canonical SMILES for butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid is C=CCCC(CCCCCCCCCC)P(=O)(O)OC(C)CC.
What is the InChIKey of butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid?
The InChIKey is OKDIYHKFEQZLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O3P/c1-5-8-10-11-12-13-14-15-17-19(16-9-6-2)23(20,21)22-18(4)7-3/h6,18-19H,2,5,7-17H2,1,3-4H3,(H,20,21).
What are the key properties of butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid?
butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid has a molecular weight of 346.49 g/mol, XLogP of 6.85, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy(pentadec-1-en-5-yl)phosphinic acid is sourced from PubChem (CID 87460197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).