(2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene

C17H20O — CID 155930561

IUPAC(2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC#CCO[C@@H]1C=C(CCC=C)[C@@H]2C3C=CC(C3)[C@@H]21
InChIInChI=1S/C17H20O/c1-3-5-6-12-11-15(18-9-4-2)17-14-8-7-13(10-14)16(12)17/h2-3,7-8,11,13-17H,1,5-6,9-10H2/t13?,14?,15-,16-,17-/m1/s1
InChIKeyAEVZMQNTEFGUGA-SWHNLWLKSA-N
MW240.35 g/mol
LogP3.35
Rot. Bonds5

About (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene

(2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 155930561) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID155930561
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC#CCO[C@@H]1C=C(CCC=C)[C@@H]2C3C=CC(C3)[C@@H]21
InChIInChI=1S/C17H20O/c1-3-5-6-12-11-15(18-9-4-2)17-14-8-7-13(10-14)16(12)17/h2-3,7-8,11,13-17H,1,5-6,9-10H2/t13?,14?,15-,16-,17-/m1/s1
InChIKeyAEVZMQNTEFGUGA-SWHNLWLKSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene (CID 155930561) is (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene is C#CCO[C@@H]1C=C(CCC=C)[C@@H]2C3C=CC(C3)[C@@H]21.
What is the InChIKey of (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is AEVZMQNTEFGUGA-SWHNLWLKSA-N. The full InChI is InChI=1S/C17H20O/c1-3-5-6-12-11-15(18-9-4-2)17-14-8-7-13(10-14)16(12)17/h2-3,7-8,11,13-17H,1,5-6,9-10H2/t13?,14?,15-,16-,17-/m1/s1.
What are the key properties of (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
(2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 240.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-3-but-3-enyl-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 155930561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).