3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid

C12H21O7P — CID 87243424

IUPAC3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid
SMILESC=C(C)C(=O)OC(CCCC)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H21O7P/c1-4-5-6-10(19-12(15)8(2)3)9(11(13)14)7-20(16,17)18/h9-10H,2,4-7H2,1,3H3,(H,13,14)(H2,16,17,18)
InChIKeyWKXUURITSLLBQK-UHFFFAOYSA-N
MW308.27 g/mol
LogP1.54
Rot. Bonds9

About 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid

3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid (PubChem CID 87243424) has the molecular formula C12H21O7P and a molecular weight of 308.27 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid
PubChem CID87243424
Molecular FormulaC12H21O7P
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid
SMILESC=C(C)C(=O)OC(CCCC)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H21O7P/c1-4-5-6-10(19-12(15)8(2)3)9(11(13)14)7-20(16,17)18/h9-10H,2,4-7H2,1,3H3,(H,13,14)(H2,16,17,18)
InChIKeyWKXUURITSLLBQK-UHFFFAOYSA-N
XLogP1.54
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
CID 174371042
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
CID 174524119
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid (CID 87243424) is 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid is C=C(C)C(=O)OC(CCCC)C(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid?
The InChIKey is WKXUURITSLLBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O7P/c1-4-5-6-10(19-12(15)8(2)3)9(11(13)14)7-20(16,17)18/h9-10H,2,4-7H2,1,3H3,(H,13,14)(H2,16,17,18).
What are the key properties of 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid?
3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid has a molecular weight of 308.27 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid is sourced from PubChem (CID 87243424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).