3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid

C12H21O6P — CID 18926881

IUPAC3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid
SMILESCCC(CC)(OC1C=CC(OC(C)=O)C1)P(=O)(O)O
InChIInChI=1S/C12H21O6P/c1-4-12(5-2,19(14,15)16)18-11-7-6-10(8-11)17-9(3)13/h6-7,10-11H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeyOFGPTOZKPRESGL-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.96
Rot. Bonds6

About 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid

3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid (PubChem CID 18926881) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid
PubChem CID18926881
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid
SMILESCCC(CC)(OC1C=CC(OC(C)=O)C1)P(=O)(O)O
InChIInChI=1S/C12H21O6P/c1-4-12(5-2,19(14,15)16)18-11-7-6-10(8-11)17-9(3)13/h6-7,10-11H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeyOFGPTOZKPRESGL-UHFFFAOYSA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-3,5-Diacetoxy-1-cyclopentene
CID 10192610
cis-4-Cyclopentene-1,3-diol diacetate
CID 4432410
[(1R,4S)-4-propanoyloxycyclopent-2-en-1-yl] propanoate
CID 13577481
[(4S)-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 17757246
(1s,4r)-cis-1-Trideuteroacetoxy-4-acetoxy-cyclopent-2-ene
CID 129829183
[(1R,4S)-4-[di(propan-2-yloxy)phosphorylmethyl]cyclopent-2-en-1-yl] acetate
CID 135037236
[(Z,2R)-5-diethoxyphosphoryloxypent-3-en-2-yl] acetate
CID 135042741
(3-Dimethoxyphosphorylcyclohex-2-en-1-yl) acetate
CID 14784184
CID 101207215
CID 101207215
[(1S,4S)-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 10856165
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 12696432
(4-Propanoyloxycyclopent-2-en-1-yl) propanoate
CID 13577480

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid?
The IUPAC name of 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid (CID 18926881) is 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid.
What is the SMILES notation for 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid?
The canonical SMILES for 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid is CCC(CC)(OC1C=CC(OC(C)=O)C1)P(=O)(O)O.
What is the InChIKey of 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid?
The InChIKey is OFGPTOZKPRESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c1-4-12(5-2,19(14,15)16)18-11-7-6-10(8-11)17-9(3)13/h6-7,10-11H,4-5,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid?
3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid has a molecular weight of 292.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid is sourced from PubChem (CID 18926881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).