2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid

C16H29O6P — CID 174371042

IUPAC2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
SMILESC=C(C)C(=O)OC(=O)C(CCCCCCCCC)CP(=O)(O)O
InChIInChI=1S/C16H29O6P/c1-4-5-6-7-8-9-10-11-14(12-23(19,20)21)16(18)22-15(17)13(2)3/h14H,2,4-12H2,1,3H3,(H2,19,20,21)
InChIKeyDDJVLEPCVLISIM-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.57
Rot. Bonds12

About 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid

2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid (PubChem CID 174371042) has the molecular formula C16H29O6P and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
PubChem CID174371042
Molecular FormulaC16H29O6P
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Name2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
SMILESC=C(C)C(=O)OC(=O)C(CCCCCCCCC)CP(=O)(O)O
InChIInChI=1S/C16H29O6P/c1-4-5-6-7-8-9-10-11-14(12-23(19,20)21)16(18)22-15(17)13(2)3/h14H,2,4-12H2,1,3H3,(H2,19,20,21)
InChIKeyDDJVLEPCVLISIM-UHFFFAOYSA-N
XLogP3.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate
CID 174621325
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
2-propylnonanoyl 2-propylnonanoate
CID 54359138
decane;2-methyl-4-nonyltetradec-1-en-3-one
CID 160597515
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid (CID 174371042) is 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid is C=C(C)C(=O)OC(=O)C(CCCCCCCCC)CP(=O)(O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid?
The InChIKey is DDJVLEPCVLISIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O6P/c1-4-5-6-7-8-9-10-11-14(12-23(19,20)21)16(18)22-15(17)13(2)3/h14H,2,4-12H2,1,3H3,(H2,19,20,21).
What are the key properties of 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid?
2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid has a molecular weight of 348.38 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid is sourced from PubChem (CID 174371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).