(Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid

C14H16O4 — CID 67893597

IUPAC(Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)C1CC2CC1C1CC=CC21
InChIInChI=1S/C14H16O4/c15-13(16)6-12(14(17)18)11-5-7-4-10(11)9-3-1-2-8(7)9/h1-2,6-11H,3-5H2,(H,15,16)(H,17,18)/b12-6-
InChIKeyPREHJFHMEMTCPJ-SDQBBNPISA-N
MW248.28 g/mol
LogP1.93
Rot. Bonds3

About (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid

(Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid (PubChem CID 67893597) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid
PubChem CID67893597
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)C1CC2CC1C1CC=CC21
InChIInChI=1S/C14H16O4/c15-13(16)6-12(14(17)18)11-5-7-4-10(11)9-3-1-2-8(7)9/h1-2,6-11H,3-5H2,(H,15,16)(H,17,18)/b12-6-
InChIKeyPREHJFHMEMTCPJ-SDQBBNPISA-N
XLogP1.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid (CID 67893597) is (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid is O=C(O)/C=C(\C(=O)O)C1CC2CC1C1CC=CC21.
What is the InChIKey of (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid?
The InChIKey is PREHJFHMEMTCPJ-SDQBBNPISA-N. The full InChI is InChI=1S/C14H16O4/c15-13(16)6-12(14(17)18)11-5-7-4-10(11)9-3-1-2-8(7)9/h1-2,6-11H,3-5H2,(H,15,16)(H,17,18)/b12-6-.
What are the key properties of (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid?
(Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid has a molecular weight of 248.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-2-enedioic acid is sourced from PubChem (CID 67893597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).