adamantane-1,2,2,3,4,4-hexacarboxylic acid

C16H16O12 — CID 66696492

IUPACadamantane-1,2,2,3,4,4-hexacarboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(C(=O)O)(C(=O)O)C(C(=O)O)(C3)C2(C(=O)O)C(=O)O
InChIInChI=1S/C16H16O12/c17-7(18)13-2-5-1-6(4-13)15(9(21)22,10(23)24)14(3-5,8(19)20)16(13,11(25)26)12(27)28/h5-6H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJISINGGEJRZDCJ-UHFFFAOYSA-N
MW400.29 g/mol
LogP-0.73
Rot. Bonds6

About adamantane-1,2,2,3,4,4-hexacarboxylic acid

adamantane-1,2,2,3,4,4-hexacarboxylic acid (PubChem CID 66696492) has the molecular formula C16H16O12 and a molecular weight of 400.29 g/mol. Its IUPAC name is adamantane-1,2,2,3,4,4-hexacarboxylic acid.

Molecular Properties

Compound Nameadamantane-1,2,2,3,4,4-hexacarboxylic acid
PubChem CID66696492
Molecular FormulaC16H16O12
Molecular Weight400.29 g/mol
Exact Mass400.06
IUPAC Nameadamantane-1,2,2,3,4,4-hexacarboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(C(=O)O)(C(=O)O)C(C(=O)O)(C3)C2(C(=O)O)C(=O)O
InChIInChI=1S/C16H16O12/c17-7(18)13-2-5-1-6(4-13)15(9(21)22,10(23)24)14(3-5,8(19)20)16(13,11(25)26)12(27)28/h5-6H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJISINGGEJRZDCJ-UHFFFAOYSA-N
XLogP-0.73
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantane-1,2,2,3,4,4-hexacarboxylic acid?
The IUPAC name of adamantane-1,2,2,3,4,4-hexacarboxylic acid (CID 66696492) is adamantane-1,2,2,3,4,4-hexacarboxylic acid.
What is the SMILES notation for adamantane-1,2,2,3,4,4-hexacarboxylic acid?
The canonical SMILES for adamantane-1,2,2,3,4,4-hexacarboxylic acid is O=C(O)C12CC3CC(C1)C(C(=O)O)(C(=O)O)C(C(=O)O)(C3)C2(C(=O)O)C(=O)O.
What is the InChIKey of adamantane-1,2,2,3,4,4-hexacarboxylic acid?
The InChIKey is JISINGGEJRZDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O12/c17-7(18)13-2-5-1-6(4-13)15(9(21)22,10(23)24)14(3-5,8(19)20)16(13,11(25)26)12(27)28/h5-6H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of adamantane-1,2,2,3,4,4-hexacarboxylic acid?
adamantane-1,2,2,3,4,4-hexacarboxylic acid has a molecular weight of 400.29 g/mol, XLogP of -0.73, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,2,2,3,4,4-hexacarboxylic acid is sourced from PubChem (CID 66696492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).