[(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate

C21H26O2 — CID 89020170

IUPAC[(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate
SMILESC/C=C\C=C1/CC=CC=C1OC(=O)C12CCCC1C1CCC2C1
InChIInChI=1S/C21H26O2/c1-2-3-7-15-8-4-5-10-19(15)23-20(22)21-13-6-9-18(21)16-11-12-17(21)14-16/h2-5,7,10,16-18H,6,8-9,11-14H2,1H3/b3-2-,15-7+
InChIKeyMGZVXJINBLGGAC-WZXBGZDFSA-N
MW310.44 g/mol
LogP5.09
Rot. Bonds3

About [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate

[(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate (PubChem CID 89020170) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate.

Molecular Properties

Compound Name[(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate
PubChem CID89020170
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name[(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate
SMILESC/C=C\C=C1/CC=CC=C1OC(=O)C12CCCC1C1CCC2C1
InChIInChI=1S/C21H26O2/c1-2-3-7-15-8-4-5-10-19(15)23-20(22)21-13-6-9-18(21)16-11-12-17(21)14-16/h2-5,7,10,16-18H,6,8-9,11-14H2,1H3/b3-2-,15-7+
InChIKeyMGZVXJINBLGGAC-WZXBGZDFSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate?
The IUPAC name of [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate (CID 89020170) is [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate.
What is the SMILES notation for [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate?
The canonical SMILES for [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate is C/C=C\C=C1/CC=CC=C1OC(=O)C12CCCC1C1CCC2C1.
What is the InChIKey of [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate?
The InChIKey is MGZVXJINBLGGAC-WZXBGZDFSA-N. The full InChI is InChI=1S/C21H26O2/c1-2-3-7-15-8-4-5-10-19(15)23-20(22)21-13-6-9-18(21)16-11-12-17(21)14-16/h2-5,7,10,16-18H,6,8-9,11-14H2,1H3/b3-2-,15-7+.
What are the key properties of [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate?
[(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-yl] tricyclo[5.2.1.02,6]decane-2-carboxylate is sourced from PubChem (CID 89020170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).