(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid

C14H29O5P — CID 87358687

IUPAC(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
SMILESCCCCC(CCC)(CCC(=O)OCCC)P(=O)(O)O
InChIInChI=1S/C14H29O5P/c1-4-7-10-14(9-5-2,20(16,17)18)11-8-13(15)19-12-6-3/h4-12H2,1-3H3,(H2,16,17,18)
InChIKeyOQZUBIYBCYYUQC-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.63
Rot. Bonds11

About (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid

(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid (PubChem CID 87358687) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid.

Molecular Properties

Compound Name(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
PubChem CID87358687
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Name(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
SMILESCCCCC(CCC)(CCC(=O)OCCC)P(=O)(O)O
InChIInChI=1S/C14H29O5P/c1-4-7-10-14(9-5-2,20(16,17)18)11-8-13(15)19-12-6-3/h4-12H2,1-3H3,(H2,16,17,18)
InChIKeyOQZUBIYBCYYUQC-UHFFFAOYSA-N
XLogP3.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.63
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-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
CID 87358108
5-propylnonan-5-ylphosphonic acid
CID 19438491
(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid
CID 87359133
bismuthane;propyl pentanoate
CID 174550006
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986
propyl docosanoate
CID 3015299
(4-hexadecanoyloxy-1,1-dihydroxybutyl)phosphonic acid
CID 118606659
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
CID 87358970
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
10-[hydroxy(10-pentanoyloxydecoxy)phosphoryl]oxydecyl pentanoate
CID 139925196
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid?
The IUPAC name of (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid (CID 87358687) is (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid.
What is the SMILES notation for (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid?
The canonical SMILES for (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid is CCCCC(CCC)(CCC(=O)OCCC)P(=O)(O)O.
What is the InChIKey of (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid?
The InChIKey is OQZUBIYBCYYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O5P/c1-4-7-10-14(9-5-2,20(16,17)18)11-8-13(15)19-12-6-3/h4-12H2,1-3H3,(H2,16,17,18).
What are the key properties of (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid?
(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid has a molecular weight of 308.36 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid is sourced from PubChem (CID 87358687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).