adamantane;(E)-but-2-enedioate

C14H18O4-2 — CID 23505034

IUPACadamantane;(E)-but-2-enedioate
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)/p-2/b;2-1+
InChIKeyGICHONKZHXCJGO-WLHGVMLRSA-L
MW250.29 g/mol
LogP-0.12
Rot. Bonds2

About adamantane;(E)-but-2-enedioate

adamantane;(E)-but-2-enedioate (PubChem CID 23505034) has the molecular formula C14H18O4-2 and a molecular weight of 250.29 g/mol. Its IUPAC name is adamantane;(E)-but-2-enedioate.

Molecular Properties

Compound Nameadamantane;(E)-but-2-enedioate
PubChem CID23505034
Molecular FormulaC14H18O4-2
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameadamantane;(E)-but-2-enedioate
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)/p-2/b;2-1+
InChIKeyGICHONKZHXCJGO-WLHGVMLRSA-L
XLogP-0.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-enedioate?
The IUPAC name of adamantane;(E)-but-2-enedioate (CID 23505034) is adamantane;(E)-but-2-enedioate.
What is the SMILES notation for adamantane;(E)-but-2-enedioate?
The canonical SMILES for adamantane;(E)-but-2-enedioate is C1C2CC3CC1CC(C2)C3.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of adamantane;(E)-but-2-enedioate?
The InChIKey is GICHONKZHXCJGO-WLHGVMLRSA-L. 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)/p-2/b;2-1+.
What are the key properties of adamantane;(E)-but-2-enedioate?
adamantane;(E)-but-2-enedioate has a molecular weight of 250.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;(E)-but-2-enedioate is sourced from PubChem (CID 23505034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).