12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid

C17H33O6P — CID 87307301

IUPAC12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid
SMILESC=C(C)COCCCCCCCCCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C17H33O6P/c1-15(2)13-23-12-10-8-6-4-3-5-7-9-11-16(17(18)19)14-24(20,21)22/h16H,1,3-14H2,2H3,(H,18,19)(H2,20,21,22)
InChIKeyXKEYOPGJSPFVOR-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.97
Rot. Bonds16

About 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid

12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid (PubChem CID 87307301) has the molecular formula C17H33O6P and a molecular weight of 364.42 g/mol. Its IUPAC name is 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid.

Molecular Properties

Compound Name12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid
PubChem CID87307301
Molecular FormulaC17H33O6P
Molecular Weight364.42 g/mol
Exact Mass364.20
IUPAC Name12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid
SMILESC=C(C)COCCCCCCCCCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C17H33O6P/c1-15(2)13-23-12-10-8-6-4-3-5-7-9-11-16(17(18)19)14-24(20,21)22/h16H,1,3-14H2,2H3,(H,18,19)(H2,20,21,22)
InChIKeyXKEYOPGJSPFVOR-UHFFFAOYSA-N
XLogP3.97
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
CID 87528739
2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid
CID 87259475
4-(2-methylprop-2-enoxy)butanoic acid
CID 10103402
1-(2-methylprop-2-enoxy)dodecane
CID 156690078
2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
CID 174371042
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
4-(2-methylprop-2-enoxy)-N-propan-2-ylbutan-1-amine
CID 166111983
N-[2-(2-methylprop-2-enoxy)ethyl]-2-propylpentanamide
CID 115761081
1-(10-methylundecoxy)propan-2-one
CID 171604608
tris[2-(2-methylprop-2-enoxy)ethyl] phosphate
CID 87424877
4-methyl-2-(phosphonomethyl)pentanoic acid
CID 151960225
7-[[hydroxy(methyl)phosphoryl]methyl]-8-oxononanoic acid
CID 100975379

Frequently Asked Questions

What is the IUPAC name of 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid?
The IUPAC name of 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid (CID 87307301) is 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid.
What is the SMILES notation for 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid?
The canonical SMILES for 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid is C=C(C)COCCCCCCCCCCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid?
The InChIKey is XKEYOPGJSPFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O6P/c1-15(2)13-23-12-10-8-6-4-3-5-7-9-11-16(17(18)19)14-24(20,21)22/h16H,1,3-14H2,2H3,(H,18,19)(H2,20,21,22).
What are the key properties of 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid?
12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid has a molecular weight of 364.42 g/mol, XLogP of 3.97, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid is sourced from PubChem (CID 87307301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).