(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid

C20H41O5P — CID 87376737

IUPAC(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC)(CC)C(C)P(=O)(O)O
InChIInChI=1S/C20H41O5P/c1-5-8-9-10-11-12-13-14-15-16-17-25-19(21)20(6-2,7-3)18(4)26(22,23)24/h18H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyXPROSXPBBUEHDH-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.82
Rot. Bonds16

About (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid

(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid (PubChem CID 87376737) has the molecular formula C20H41O5P and a molecular weight of 392.52 g/mol. Its IUPAC name is (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid
PubChem CID87376737
Molecular FormulaC20H41O5P
Molecular Weight392.52 g/mol
Exact Mass392.27
IUPAC Name(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC)(CC)C(C)P(=O)(O)O
InChIInChI=1S/C20H41O5P/c1-5-8-9-10-11-12-13-14-15-16-17-25-19(21)20(6-2,7-3)18(4)26(22,23)24/h18H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyXPROSXPBBUEHDH-UHFFFAOYSA-N
XLogP5.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.82
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

(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
CID 87375478
hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate
CID 142796110
sodium;hydride;(1-octoxy-1-oxopropan-2-yl)phosphonic acid
CID 173359622
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
3-decoxycarbonyltridecan-3-ylphosphonic acid
CID 87328461
tridecyl 2,2-dimethylbutanoate
CID 59651442
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid?
The IUPAC name of (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid (CID 87376737) is (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid.
What is the SMILES notation for (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid?
The canonical SMILES for (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid is CCCCCCCCCCCCOC(=O)C(CC)(CC)C(C)P(=O)(O)O.
What is the InChIKey of (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid?
The InChIKey is XPROSXPBBUEHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O5P/c1-5-8-9-10-11-12-13-14-15-16-17-25-19(21)20(6-2,7-3)18(4)26(22,23)24/h18H,5-17H2,1-4H3,(H2,22,23,24).
What are the key properties of (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid?
(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid has a molecular weight of 392.52 g/mol, XLogP of 5.82, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid is sourced from PubChem (CID 87376737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).