11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate

C13H28O8P2 — CID 87559684

IUPAC11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate
SMILESCC(CCCCCCCCCC1CO1)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H28O8P2/c1-12(20-23(17,18)21-22(14,15)16)9-7-5-3-2-4-6-8-10-13-11-19-13/h12-13H,2-11H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyKSKHTYXFRKPXFG-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.51
Rot. Bonds14

About 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate

11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate (PubChem CID 87559684) has the molecular formula C13H28O8P2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Name11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate
PubChem CID87559684
Molecular FormulaC13H28O8P2
Molecular Weight374.31 g/mol
Exact Mass374.13
IUPAC Name11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate
SMILESCC(CCCCCCCCCC1CO1)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H28O8P2/c1-12(20-23(17,18)21-22(14,15)16)9-7-5-3-2-4-6-8-10-13-11-19-13/h12-13H,2-11H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyKSKHTYXFRKPXFG-UHFFFAOYSA-N
XLogP3.51
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate
CID 175959895
2-methyl-8-(oxiran-2-yl)octanal
CID 101153303
2-(6,6-dimethoxyhexyl)oxirane
CID 22101928
3-(oxiran-2-yl)propyl dihydrogen phosphate
CID 139906419
2-[7-(oxiran-2-ylmethoxy)octan-2-yloxymethyl]oxirane
CID 101275367
(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
decan-2-yl fluoro hydrogen phosphate
CID 175171865
2-[11-[12-(oxetan-2-yl)dodecan-2-yloxy]dodecyl]oxetane
CID 66633104
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane
CID 91305808
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562

Frequently Asked Questions

What is the IUPAC name of 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate?
The IUPAC name of 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate (CID 87559684) is 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate.
What is the SMILES notation for 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate?
The canonical SMILES for 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate is CC(CCCCCCCCCC1CO1)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate?
The InChIKey is KSKHTYXFRKPXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O8P2/c1-12(20-23(17,18)21-22(14,15)16)9-7-5-3-2-4-6-8-10-13-11-19-13/h12-13H,2-11H2,1H3,(H,17,18)(H2,14,15,16).
What are the key properties of 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate?
11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate has a molecular weight of 374.31 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate is sourced from PubChem (CID 87559684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).