1-(3-ethoxycyclobutyl)hept-6-en-2-one

C13H22O2 — CID 103167874

IUPAC1-(3-ethoxycyclobutyl)hept-6-en-2-one
SMILESC=CCCCC(=O)CC1CC(OCC)C1
InChIInChI=1S/C13H22O2/c1-3-5-6-7-12(14)8-11-9-13(10-11)15-4-2/h3,11,13H,1,4-10H2,2H3
InChIKeyDQGBWEJGUZAINJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds8

About 1-(3-ethoxycyclobutyl)hept-6-en-2-one

1-(3-ethoxycyclobutyl)hept-6-en-2-one (PubChem CID 103167874) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-ethoxycyclobutyl)hept-6-en-2-one.

Molecular Properties

Compound Name1-(3-ethoxycyclobutyl)hept-6-en-2-one
PubChem CID103167874
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(3-ethoxycyclobutyl)hept-6-en-2-one
SMILESC=CCCCC(=O)CC1CC(OCC)C1
InChIInChI=1S/C13H22O2/c1-3-5-6-7-12(14)8-11-9-13(10-11)15-4-2/h3,11,13H,1,4-10H2,2H3
InChIKeyDQGBWEJGUZAINJ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxycyclobutyl)hept-6-en-2-one?
The IUPAC name of 1-(3-ethoxycyclobutyl)hept-6-en-2-one (CID 103167874) is 1-(3-ethoxycyclobutyl)hept-6-en-2-one.
What is the SMILES notation for 1-(3-ethoxycyclobutyl)hept-6-en-2-one?
The canonical SMILES for 1-(3-ethoxycyclobutyl)hept-6-en-2-one is C=CCCCC(=O)CC1CC(OCC)C1.
What is the InChIKey of 1-(3-ethoxycyclobutyl)hept-6-en-2-one?
The InChIKey is DQGBWEJGUZAINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-6-7-12(14)8-11-9-13(10-11)15-4-2/h3,11,13H,1,4-10H2,2H3.
What are the key properties of 1-(3-ethoxycyclobutyl)hept-6-en-2-one?
1-(3-ethoxycyclobutyl)hept-6-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxycyclobutyl)hept-6-en-2-one is sourced from PubChem (CID 103167874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).