(3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate

C10H17O5P — CID 14784184

IUPAC(3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate
SMILESCOP(=O)(OC)C1=CC(OC(C)=O)CCC1
InChIInChI=1S/C10H17O5P/c1-8(11)15-9-5-4-6-10(7-9)16(12,13-2)14-3/h7,9H,4-6H2,1-3H3
InChIKeyZQHQDVDYKRMVLO-UHFFFAOYSA-N
MW248.21 g/mol
LogP2.47
Rot. Bonds4

About (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate

(3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate (PubChem CID 14784184) has the molecular formula C10H17O5P and a molecular weight of 248.21 g/mol. Its IUPAC name is (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate
PubChem CID14784184
Molecular FormulaC10H17O5P
Molecular Weight248.21 g/mol
Exact Mass248.08
IUPAC Name(3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate
SMILESCOP(=O)(OC)C1=CC(OC(C)=O)CCC1
InChIInChI=1S/C10H17O5P/c1-8(11)15-9-5-4-6-10(7-9)16(12,13-2)14-3/h7,9H,4-6H2,1-3H3
InChIKeyZQHQDVDYKRMVLO-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Diethoxyphosphorylethenoxy)cyclohexene
CID 15108734
3-[Bis(dimethoxyphosphoryl)methoxy]cyclohexene
CID 15108738
3-(1-Dimethoxyphosphorylethenoxy)cyclohexene
CID 15108739
[(1R,5R,6S)-5,6-diacetyloxy-3-dimethoxyphosphorylcyclohex-3-en-1-yl] acetate
CID 101510346
ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate
CID 134830859
[(Z,2R)-5-diethoxyphosphoryloxypent-3-en-2-yl] acetate
CID 135042741
[(1R,4S)-4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
CID 15024500
3-(4-Acetyloxycyclopent-2-en-1-yl)oxypentan-3-ylphosphonic acid
CID 18926881
[4-(Diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
CID 57094389
methyl (2Z)-3-[(diethoxyphosphoryl)oxy]hept-2-enoate
CID 58696425
3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid
CID 67655350
3-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid
CID 67655508

Frequently Asked Questions

What is the IUPAC name of (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate (CID 14784184) is (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate is COP(=O)(OC)C1=CC(OC(C)=O)CCC1.
What is the InChIKey of (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate?
The InChIKey is ZQHQDVDYKRMVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O5P/c1-8(11)15-9-5-4-6-10(7-9)16(12,13-2)14-3/h7,9H,4-6H2,1-3H3.
What are the key properties of (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate?
(3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate has a molecular weight of 248.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dimethoxyphosphorylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 14784184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).