cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate

C14H23O5P — CID 22986565

IUPACcyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate
SMILESCC1OC(COP(=O)(O)OCC2=CCC=C2)C(C)C1C
InChIInChI=1S/C14H23O5P/c1-10-11(2)14(19-12(10)3)9-18-20(15,16)17-8-13-6-4-5-7-13/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,15,16)
InChIKeyCQITZEZIMWXRRN-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.07
Rot. Bonds6

About cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate

cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate (PubChem CID 22986565) has the molecular formula C14H23O5P and a molecular weight of 302.31 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate
PubChem CID22986565
Molecular FormulaC14H23O5P
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Namecyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate
SMILESCC1OC(COP(=O)(O)OCC2=CCC=C2)C(C)C1C
InChIInChI=1S/C14H23O5P/c1-10-11(2)14(19-12(10)3)9-18-20(15,16)17-8-13-6-4-5-7-13/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,15,16)
InChIKeyCQITZEZIMWXRRN-UHFFFAOYSA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate?
The IUPAC name of cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate (CID 22986565) is cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate.
What is the SMILES notation for cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate?
The canonical SMILES for cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate is CC1OC(COP(=O)(O)OCC2=CCC=C2)C(C)C1C.
What is the InChIKey of cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate?
The InChIKey is CQITZEZIMWXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O5P/c1-10-11(2)14(19-12(10)3)9-18-20(15,16)17-8-13-6-4-5-7-13/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,15,16).
What are the key properties of cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate?
cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate has a molecular weight of 302.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate is sourced from PubChem (CID 22986565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).