adamantane;(E)-but-2-enedioic acid

C14H20O4 — CID 67357767

IUPACadamantane;(E)-but-2-enedioic acid
SMILESC1C2CC3CC1CC(C2)C3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H16.C4H4O4/c1-7-2-9-4-8(1)5-10(3-7)6-9;5-3(6)1-2-4(7)8/h7-10H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGICHONKZHXCJGO-WLHGVMLRSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds2

About adamantane;(E)-but-2-enedioic acid

adamantane;(E)-but-2-enedioic acid (PubChem CID 67357767) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is adamantane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Nameadamantane;(E)-but-2-enedioic acid
PubChem CID67357767
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameadamantane;(E)-but-2-enedioic acid
SMILESC1C2CC3CC1CC(C2)C3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H16.C4H4O4/c1-7-2-9-4-8(1)5-10(3-7)6-9;5-3(6)1-2-4(7)8/h7-10H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGICHONKZHXCJGO-WLHGVMLRSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of adamantane;(E)-but-2-enedioic acid?
The IUPAC name of adamantane;(E)-but-2-enedioic acid (CID 67357767) is adamantane;(E)-but-2-enedioic acid.
What is the SMILES notation for adamantane;(E)-but-2-enedioic acid?
The canonical SMILES for adamantane;(E)-but-2-enedioic acid is C1C2CC3CC1CC(C2)C3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of adamantane;(E)-but-2-enedioic acid?
The InChIKey is GICHONKZHXCJGO-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H16.C4H4O4/c1-7-2-9-4-8(1)5-10(3-7)6-9;5-3(6)1-2-4(7)8/h7-10H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of adamantane;(E)-but-2-enedioic acid?
adamantane;(E)-but-2-enedioic acid has a molecular weight of 252.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;(E)-but-2-enedioic acid is sourced from PubChem (CID 67357767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).