1-(1-methoxycycloheptyl)but-3-en-1-one

C12H20O2 — CID 116750387

IUPAC1-(1-methoxycycloheptyl)but-3-en-1-one
SMILESC=CCC(=O)C1(OC)CCCCCC1
InChIInChI=1S/C12H20O2/c1-3-8-11(13)12(14-2)9-6-4-5-7-10-12/h3H,1,4-10H2,2H3
InChIKeyYJCMHXYXGHDKHT-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds4

About 1-(1-methoxycycloheptyl)but-3-en-1-one

1-(1-methoxycycloheptyl)but-3-en-1-one (PubChem CID 116750387) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1-methoxycycloheptyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(1-methoxycycloheptyl)but-3-en-1-one
PubChem CID116750387
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(1-methoxycycloheptyl)but-3-en-1-one
SMILESC=CCC(=O)C1(OC)CCCCCC1
InChIInChI=1S/C12H20O2/c1-3-8-11(13)12(14-2)9-6-4-5-7-10-12/h3H,1,4-10H2,2H3
InChIKeyYJCMHXYXGHDKHT-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-methoxycycloheptyl)but-3-en-1-one?
The IUPAC name of 1-(1-methoxycycloheptyl)but-3-en-1-one (CID 116750387) is 1-(1-methoxycycloheptyl)but-3-en-1-one.
What is the SMILES notation for 1-(1-methoxycycloheptyl)but-3-en-1-one?
The canonical SMILES for 1-(1-methoxycycloheptyl)but-3-en-1-one is C=CCC(=O)C1(OC)CCCCCC1.
What is the InChIKey of 1-(1-methoxycycloheptyl)but-3-en-1-one?
The InChIKey is YJCMHXYXGHDKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-8-11(13)12(14-2)9-6-4-5-7-10-12/h3H,1,4-10H2,2H3.
What are the key properties of 1-(1-methoxycycloheptyl)but-3-en-1-one?
1-(1-methoxycycloheptyl)but-3-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycycloheptyl)but-3-en-1-one is sourced from PubChem (CID 116750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).