6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one

C15H23O2- — CID 123523613

IUPAC6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one
SMILES[H]/[C-]=C(/CCC1C=CCCC(=O)CC1)OC(C)C
InChIInChI=1S/C15H23O2/c1-12(2)17-13(3)8-9-14-6-4-5-7-15(16)11-10-14/h3-4,6,12,14H,5,7-11H2,1-2H3/q-1
InChIKeyTYLJWGLQTXZYET-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.82
Rot. Bonds5

About 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one

6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one (PubChem CID 123523613) has the molecular formula C15H23O2- and a molecular weight of 235.35 g/mol. Its IUPAC name is 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one.

Molecular Properties

Compound Name6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one
PubChem CID123523613
Molecular FormulaC15H23O2-
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one
SMILES[H]/[C-]=C(/CCC1C=CCCC(=O)CC1)OC(C)C
InChIInChI=1S/C15H23O2/c1-12(2)17-13(3)8-9-14-6-4-5-7-15(16)11-10-14/h3-4,6,12,14H,5,7-11H2,1-2H3/q-1
InChIKeyTYLJWGLQTXZYET-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one?
The IUPAC name of 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one (CID 123523613) is 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one.
What is the SMILES notation for 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one?
The canonical SMILES for 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one is [H]/[C-]=C(/CCC1C=CCCC(=O)CC1)OC(C)C.
What is the InChIKey of 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one?
The InChIKey is TYLJWGLQTXZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O2/c1-12(2)17-13(3)8-9-14-6-4-5-7-15(16)11-10-14/h3-4,6,12,14H,5,7-11H2,1-2H3/q-1.
What are the key properties of 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one?
6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one has a molecular weight of 235.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-propan-2-yloxybut-3-enyl)cyclooct-4-en-1-one is sourced from PubChem (CID 123523613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).