6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate

C15H29O6P — CID 151317239

IUPAC6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)(CCCCC)COP(=O)(O)O
InChIInChI=1S/C15H29O6P/c1-4-7-9-11-15(12-10-8-5-2,21-14(16)6-3)13-20-22(17,18)19/h6H,3-5,7-13H2,1-2H3,(H2,17,18,19)
InChIKeyOFRQTSXNJMPHLV-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.72
Rot. Bonds13

About 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate

6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate (PubChem CID 151317239) has the molecular formula C15H29O6P and a molecular weight of 336.37 g/mol. Its IUPAC name is 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate.

Molecular Properties

Compound Name6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
PubChem CID151317239
Molecular FormulaC15H29O6P
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Name6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)(CCCCC)COP(=O)(O)O
InChIInChI=1S/C15H29O6P/c1-4-7-9-11-15(12-10-8-5-2,21-14(16)6-3)13-20-22(17,18)19/h6H,3-5,7-13H2,1-2H3,(H2,17,18,19)
InChIKeyOFRQTSXNJMPHLV-UHFFFAOYSA-N
XLogP3.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate?
The IUPAC name of 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate (CID 151317239) is 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate.
What is the SMILES notation for 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate?
The canonical SMILES for 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate is C=CC(=O)OC(CCCCC)(CCCCC)COP(=O)(O)O.
What is the InChIKey of 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate?
The InChIKey is OFRQTSXNJMPHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O6P/c1-4-7-9-11-15(12-10-8-5-2,21-14(16)6-3)13-20-22(17,18)19/h6H,3-5,7-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate?
6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate has a molecular weight of 336.37 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate is sourced from PubChem (CID 151317239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).