2-hydroxynon-2-enoic acid;phenol;phosphoric acid

C21H31O9P — CID 174872758

IUPAC2-hydroxynon-2-enoic acid;phenol;phosphoric acid
SMILESCCCCCCC=C(O)C(=O)O.O=P(O)(O)O.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C9H16O3.2C6H6O.H3O4P/c1-2-3-4-5-6-7-8(10)9(11)12;2*7-6-4-2-1-3-5-6;1-5(2,3)4/h7,10H,2-6H2,1H3,(H,11,12);2*1-5,7H;(H3,1,2,3,4)
InChIKeyBLKCFTVVXZWJDD-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.34
Rot. Bonds6

About 2-hydroxynon-2-enoic acid;phenol;phosphoric acid

2-hydroxynon-2-enoic acid;phenol;phosphoric acid (PubChem CID 174872758) has the molecular formula C21H31O9P and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-hydroxynon-2-enoic acid;phenol;phosphoric acid.

Molecular Properties

Compound Name2-hydroxynon-2-enoic acid;phenol;phosphoric acid
PubChem CID174872758
Molecular FormulaC21H31O9P
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name2-hydroxynon-2-enoic acid;phenol;phosphoric acid
SMILESCCCCCCC=C(O)C(=O)O.O=P(O)(O)O.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C9H16O3.2C6H6O.H3O4P/c1-2-3-4-5-6-7-8(10)9(11)12;2*7-6-4-2-1-3-5-6;1-5(2,3)4/h7,10H,2-6H2,1H3,(H,11,12);2*1-5,7H;(H3,1,2,3,4)
InChIKeyBLKCFTVVXZWJDD-UHFFFAOYSA-N
XLogP4.34
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 54.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
2-hydroxyicosa-2,14-dienoic acid
CID 174406784
dodecane;phenol
CID 157210063
oct-1-enylbenzene;phosphoric acid
CID 159316508
carbonic acid;phenol;phosphoric acid
CID 70560640
2-phenoxydodec-2-enoic acid
CID 67926772
phenol;trihexyl(tetradecyl)phosphanium
CID 139300494
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
phenol;phosphoric acid
CID 157339539
calcium;hydride;octadecanoic acid;phenol
CID 173411979
2-fluoro-1-phenyloct-2-en-1-one
CID 71437932
(E)-N-diphenylphosphorylheptan-1-imine
CID 134884295

Frequently Asked Questions

What is the IUPAC name of 2-hydroxynon-2-enoic acid;phenol;phosphoric acid?
The IUPAC name of 2-hydroxynon-2-enoic acid;phenol;phosphoric acid (CID 174872758) is 2-hydroxynon-2-enoic acid;phenol;phosphoric acid.
What is the SMILES notation for 2-hydroxynon-2-enoic acid;phenol;phosphoric acid?
The canonical SMILES for 2-hydroxynon-2-enoic acid;phenol;phosphoric acid is CCCCCCC=C(O)C(=O)O.O=P(O)(O)O.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2-hydroxynon-2-enoic acid;phenol;phosphoric acid?
The InChIKey is BLKCFTVVXZWJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.2C6H6O.H3O4P/c1-2-3-4-5-6-7-8(10)9(11)12;2*7-6-4-2-1-3-5-6;1-5(2,3)4/h7,10H,2-6H2,1H3,(H,11,12);2*1-5,7H;(H3,1,2,3,4).
What are the key properties of 2-hydroxynon-2-enoic acid;phenol;phosphoric acid?
2-hydroxynon-2-enoic acid;phenol;phosphoric acid has a molecular weight of 458.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxynon-2-enoic acid;phenol;phosphoric acid is sourced from PubChem (CID 174872758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).