(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one

C11H16O2 — CID 10058127

IUPAC(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one
SMILESCOCCC[C@H]1C(=O)[C@H]2CC=C[C@H]21
InChIInChI=1S/C11H16O2/c1-13-7-3-6-10-8-4-2-5-9(8)11(10)12/h2,4,8-10H,3,5-7H2,1H3/t8-,9+,10-/m1/s1
InChIKeyNSSNCRJUMJKZSY-KXUCPTDWSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds4

About (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one

(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one (PubChem CID 10058127) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one
PubChem CID10058127
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one
SMILESCOCCC[C@H]1C(=O)[C@H]2CC=C[C@H]21
InChIInChI=1S/C11H16O2/c1-13-7-3-6-10-8-4-2-5-9(8)11(10)12/h2,4,8-10H,3,5-7H2,1H3/t8-,9+,10-/m1/s1
InChIKeyNSSNCRJUMJKZSY-KXUCPTDWSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
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 (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one (CID 10058127) is (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one is COCCC[C@H]1C(=O)[C@H]2CC=C[C@H]21.
What is the InChIKey of (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is NSSNCRJUMJKZSY-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-7-3-6-10-8-4-2-5-9(8)11(10)12/h2,4,8-10H,3,5-7H2,1H3/t8-,9+,10-/m1/s1.
What are the key properties of (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one?
(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one has a molecular weight of 180.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 10058127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).