(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid

C20H41O7P — CID 118606659

IUPAC(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCCCC(O)(O)P(=O)(O)O
InChIInChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)27-18-15-17-20(22,23)28(24,25)26/h22-23H,2-18H2,1H3,(H2,24,25,26)
InChIKeyDISUQJXBPPLNJF-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.61
Rot. Bonds19

About (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid

(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid (PubChem CID 118606659) has the molecular formula C20H41O7P and a molecular weight of 424.52 g/mol. Its IUPAC name is (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid.

Molecular Properties

Compound Name(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid
PubChem CID118606659
Molecular FormulaC20H41O7P
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCCCC(O)(O)P(=O)(O)O
InChIInChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)27-18-15-17-20(22,23)28(24,25)26/h22-23H,2-18H2,1H3,(H2,24,25,26)
InChIKeyDISUQJXBPPLNJF-UHFFFAOYSA-N
XLogP4.61
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid?
The IUPAC name of (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid (CID 118606659) is (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid.
What is the SMILES notation for (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid?
The canonical SMILES for (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid is CCCCCCCCCCCCCCCC(=O)OCCCC(O)(O)P(=O)(O)O.
What is the InChIKey of (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid?
The InChIKey is DISUQJXBPPLNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)27-18-15-17-20(22,23)28(24,25)26/h22-23H,2-18H2,1H3,(H2,24,25,26).
What are the key properties of (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid?
(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid has a molecular weight of 424.52 g/mol, XLogP of 4.61, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid is sourced from PubChem (CID 118606659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).