6-ethoxycarbonyloctan-4-ylphosphonic acid

C11H23O5P — CID 22616131

IUPAC6-ethoxycarbonyloctan-4-ylphosphonic acid
SMILESCCCC(CC(CC)C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C11H23O5P/c1-4-7-10(17(13,14)15)8-9(5-2)11(12)16-6-3/h9-10H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyKWRIXNGLTWQPKK-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.31
Rot. Bonds8

About 6-ethoxycarbonyloctan-4-ylphosphonic acid

6-ethoxycarbonyloctan-4-ylphosphonic acid (PubChem CID 22616131) has the molecular formula C11H23O5P and a molecular weight of 266.27 g/mol. Its IUPAC name is 6-ethoxycarbonyloctan-4-ylphosphonic acid.

Molecular Properties

Compound Name6-ethoxycarbonyloctan-4-ylphosphonic acid
PubChem CID22616131
Molecular FormulaC11H23O5P
Molecular Weight266.27 g/mol
Exact Mass266.13
IUPAC Name6-ethoxycarbonyloctan-4-ylphosphonic acid
SMILESCCCC(CC(CC)C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C11H23O5P/c1-4-7-10(17(13,14)15)8-9(5-2)11(12)16-6-3/h9-10H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyKWRIXNGLTWQPKK-UHFFFAOYSA-N
XLogP2.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.31
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

(1-ethoxy-1-oxohexan-3-yl)phosphonic acid
CID 57060327
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
CID 87313446
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
CID 57051398
ethene;ethyl 2-propylpentanoate
CID 160741230
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
3-phosphonohexanoate
CID 23202234
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
ethyl 2-ethyldocosanoate
CID 175304380
(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid
CID 57016726
di(hexan-3-yl)phosphinic acid
CID 141467079

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyloctan-4-ylphosphonic acid?
The IUPAC name of 6-ethoxycarbonyloctan-4-ylphosphonic acid (CID 22616131) is 6-ethoxycarbonyloctan-4-ylphosphonic acid.
What is the SMILES notation for 6-ethoxycarbonyloctan-4-ylphosphonic acid?
The canonical SMILES for 6-ethoxycarbonyloctan-4-ylphosphonic acid is CCCC(CC(CC)C(=O)OCC)P(=O)(O)O.
What is the InChIKey of 6-ethoxycarbonyloctan-4-ylphosphonic acid?
The InChIKey is KWRIXNGLTWQPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O5P/c1-4-7-10(17(13,14)15)8-9(5-2)11(12)16-6-3/h9-10H,4-8H2,1-3H3,(H2,13,14,15).
What are the key properties of 6-ethoxycarbonyloctan-4-ylphosphonic acid?
6-ethoxycarbonyloctan-4-ylphosphonic acid has a molecular weight of 266.27 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyloctan-4-ylphosphonic acid is sourced from PubChem (CID 22616131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).