11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid

C16H29O7P — CID 87528739

IUPAC11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
SMILESC=C(C)C(=O)OCCCCCCCCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C16H29O7P/c1-13(2)16(19)23-11-9-7-5-3-4-6-8-10-14(15(17)18)12-24(20,21)22/h14H,1,3-12H2,2H3,(H,17,18)(H2,20,21,22)
InChIKeyODXWUIONXXTFJK-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.11
Rot. Bonds14

About 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid

11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid (PubChem CID 87528739) has the molecular formula C16H29O7P and a molecular weight of 364.38 g/mol. Its IUPAC name is 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid.

Molecular Properties

Compound Name11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
PubChem CID87528739
Molecular FormulaC16H29O7P
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC Name11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
SMILESC=C(C)C(=O)OCCCCCCCCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C16H29O7P/c1-13(2)16(19)23-11-9-7-5-3-4-6-8-10-14(15(17)18)12-24(20,21)22/h14H,1,3-12H2,2H3,(H,17,18)(H2,20,21,22)
InChIKeyODXWUIONXXTFJK-UHFFFAOYSA-N
XLogP3.11
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
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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Related Compounds

12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid
CID 87307301
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
CID 174371042
[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
CID 176795551
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689

Frequently Asked Questions

What is the IUPAC name of 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid?
The IUPAC name of 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid (CID 87528739) is 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid.
What is the SMILES notation for 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid?
The canonical SMILES for 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid is C=C(C)C(=O)OCCCCCCCCCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid?
The InChIKey is ODXWUIONXXTFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O7P/c1-13(2)16(19)23-11-9-7-5-3-4-6-8-10-14(15(17)18)12-24(20,21)22/h14H,1,3-12H2,2H3,(H,17,18)(H2,20,21,22).
What are the key properties of 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid?
11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid has a molecular weight of 364.38 g/mol, XLogP of 3.11, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid is sourced from PubChem (CID 87528739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).