2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid

C19H42O14P2 — CID 160614920

IUPAC2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid
SMILESCC(C)(C)CC(O)(CC(C)(C)CC(O)(CC(C)(C)C)C(=O)O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C19H36O6.2H3O4P/c1-15(2,3)9-18(24,13(20)21)11-17(7,8)12-19(25,14(22)23)10-16(4,5)6;2*1-5(2,3)4/h24-25H,9-12H2,1-8H3,(H,20,21)(H,22,23);2*(H3,1,2,3,4)
InChIKeyLRBPSYVEZCWMTE-UHFFFAOYSA-N
MW556.48 g/mol
LogP1.44
Rot. Bonds8

About 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid

2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid (PubChem CID 160614920) has the molecular formula C19H42O14P2 and a molecular weight of 556.48 g/mol. Its IUPAC name is 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid.

Molecular Properties

Compound Name2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid
PubChem CID160614920
Molecular FormulaC19H42O14P2
Molecular Weight556.48 g/mol
Exact Mass556.20
IUPAC Name2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid
SMILESCC(C)(C)CC(O)(CC(C)(C)CC(O)(CC(C)(C)C)C(=O)O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C19H36O6.2H3O4P/c1-15(2,3)9-18(24,13(20)21)11-17(7,8)12-19(25,14(22)23)10-16(4,5)6;2*1-5(2,3)4/h24-25H,9-12H2,1-8H3,(H,20,21)(H,22,23);2*(H3,1,2,3,4)
InChIKeyLRBPSYVEZCWMTE-UHFFFAOYSA-N
XLogP1.44
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 51.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
CID 71361678
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212
2,2,4,4,6,6-hexamethylheptane
CID 2795065
2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid
CID 172746300
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
manganese;3,3,5,5-tetramethylhexanoic acid
CID 139596893
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
(2,4-dihydroxy-4-phosphonopentan-2-yl)phosphonic acid
CID 14325355

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid?
The IUPAC name of 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid (CID 160614920) is 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid.
What is the SMILES notation for 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid?
The canonical SMILES for 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid is CC(C)(C)CC(O)(CC(C)(C)CC(O)(CC(C)(C)C)C(=O)O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid?
The InChIKey is LRBPSYVEZCWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6.2H3O4P/c1-15(2,3)9-18(24,13(20)21)11-17(7,8)12-19(25,14(22)23)10-16(4,5)6;2*1-5(2,3)4/h24-25H,9-12H2,1-8H3,(H,20,21)(H,22,23);2*(H3,1,2,3,4).
What are the key properties of 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid?
2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid has a molecular weight of 556.48 g/mol, XLogP of 1.44, 8 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid is sourced from PubChem (CID 160614920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).