dicyclopentyl 3-oxobutan-2-yl phosphate

C14H25O5P — CID 71390777

IUPACdicyclopentyl 3-oxobutan-2-yl phosphate
SMILESCC(=O)C(C)OP(=O)(OC1CCCC1)OC1CCCC1
InChIInChI=1S/C14H25O5P/c1-11(15)12(2)17-20(16,18-13-7-3-4-8-13)19-14-9-5-6-10-14/h12-14H,3-10H2,1-2H3
InChIKeyQMMILXQWGVEZIU-UHFFFAOYSA-N
MW304.32 g/mol
LogP4.01
Rot. Bonds7

About dicyclopentyl 3-oxobutan-2-yl phosphate

dicyclopentyl 3-oxobutan-2-yl phosphate (PubChem CID 71390777) has the molecular formula C14H25O5P and a molecular weight of 304.32 g/mol. Its IUPAC name is dicyclopentyl 3-oxobutan-2-yl phosphate.

Molecular Properties

Compound Namedicyclopentyl 3-oxobutan-2-yl phosphate
PubChem CID71390777
Molecular FormulaC14H25O5P
Molecular Weight304.32 g/mol
Exact Mass304.14
IUPAC Namedicyclopentyl 3-oxobutan-2-yl phosphate
SMILESCC(=O)C(C)OP(=O)(OC1CCCC1)OC1CCCC1
InChIInChI=1S/C14H25O5P/c1-11(15)12(2)17-20(16,18-13-7-3-4-8-13)19-14-9-5-6-10-14/h12-14H,3-10H2,1-2H3
InChIKeyQMMILXQWGVEZIU-UHFFFAOYSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.01
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

tricyclooctyl phosphate
CID 22995283
tricyclobutyl phosphate
CID 66609052
CID 158223204
CID 158223204
cyclopentyl fluoro methyl phosphate
CID 66729749
dicyclohexyl ethenyl phosphate
CID 152633991
cyclohexyl dimethyl phosphate;N,N-dimethylmethanamine
CID 174717121
cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one
CID 158505336
dicyclohexyl [cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate
CID 175086196
[chloro(methyl)phosphoryl]oxycyclopentane
CID 170850792
[ethyl(methyl)phosphoryl]oxycyclohexane
CID 66729701
cyclohexyl ethyl methyl phosphate
CID 66729683
1-dicyclopentyloxyphosphorylbutan-1-one
CID 23002147

Frequently Asked Questions

What is the IUPAC name of dicyclopentyl 3-oxobutan-2-yl phosphate?
The IUPAC name of dicyclopentyl 3-oxobutan-2-yl phosphate (CID 71390777) is dicyclopentyl 3-oxobutan-2-yl phosphate.
What is the SMILES notation for dicyclopentyl 3-oxobutan-2-yl phosphate?
The canonical SMILES for dicyclopentyl 3-oxobutan-2-yl phosphate is CC(=O)C(C)OP(=O)(OC1CCCC1)OC1CCCC1.
What is the InChIKey of dicyclopentyl 3-oxobutan-2-yl phosphate?
The InChIKey is QMMILXQWGVEZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O5P/c1-11(15)12(2)17-20(16,18-13-7-3-4-8-13)19-14-9-5-6-10-14/h12-14H,3-10H2,1-2H3.
What are the key properties of dicyclopentyl 3-oxobutan-2-yl phosphate?
dicyclopentyl 3-oxobutan-2-yl phosphate has a molecular weight of 304.32 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclopentyl 3-oxobutan-2-yl phosphate is sourced from PubChem (CID 71390777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).