1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one

C14H24O — CID 58281125

IUPAC1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1CC/C=C\CCC1
InChIInChI=1S/C14H24O/c1-14(2,3)11-13(15)12-9-7-5-4-6-8-10-12/h4-5,12H,6-11H2,1-3H3/b5-4-
InChIKeyPROQYPOWAFVXBL-PLNGDYQASA-N
MW208.34 g/mol
LogP4.13
Rot. Bonds2

About 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one

1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 58281125) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one
PubChem CID58281125
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1CC/C=C\CCC1
InChIInChI=1S/C14H24O/c1-14(2,3)11-13(15)12-9-7-5-4-6-8-10-12/h4-5,12H,6-11H2,1-3H3/b5-4-
InChIKeyPROQYPOWAFVXBL-PLNGDYQASA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one (CID 58281125) is 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)C1CC/C=C\CCC1.
What is the InChIKey of 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is PROQYPOWAFVXBL-PLNGDYQASA-N. The full InChI is InChI=1S/C14H24O/c1-14(2,3)11-13(15)12-9-7-5-4-6-8-10-12/h4-5,12H,6-11H2,1-3H3/b5-4-.
What are the key properties of 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one?
1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 208.34 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58281125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).