5-pentoxybicyclo[2.2.1]hept-2-en-7-one

C12H18O2 — CID 172805896

IUPAC5-pentoxybicyclo[2.2.1]hept-2-en-7-one
SMILESCCCCCOC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-2-3-4-7-14-11-8-9-5-6-10(11)12(9)13/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyRMUYSKVOYUTIKM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds5

About 5-pentoxybicyclo[2.2.1]hept-2-en-7-one

5-pentoxybicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172805896) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-pentoxybicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-pentoxybicyclo[2.2.1]hept-2-en-7-one
PubChem CID172805896
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-pentoxybicyclo[2.2.1]hept-2-en-7-one
SMILESCCCCCOC1CC2C=CC1C2=O
InChIInChI=1S/C12H18O2/c1-2-3-4-7-14-11-8-9-5-6-10(11)12(9)13/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyRMUYSKVOYUTIKM-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.34
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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Related Compounds

5-ethoxybicyclo[2.2.1]hept-2-en-7-one
CID 172740801
(1S,4S,7R)-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100928835
(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 102475542
2-ethoxy-3-pentoxycyclobutan-1-one
CID 104675164
3-heptoxy-2-propoxycyclobutan-1-one
CID 107942270
butyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)benzoate
CID 172751372
(3S,4S)-4-pentoxypyrrolidin-3-ol
CID 70454263
1-chloro-3-pentoxy-2-propoxycyclobutane
CID 107942901
4-(hydroxymethyl)-5-pentoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67854771
4-hexoxypyrrolidin-3-ol
CID 63701868
1-chloro-3-octoxy-2-propoxycyclobutane
CID 107942863
2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one
CID 141339516

Frequently Asked Questions

What is the IUPAC name of 5-pentoxybicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-pentoxybicyclo[2.2.1]hept-2-en-7-one (CID 172805896) is 5-pentoxybicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-pentoxybicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-pentoxybicyclo[2.2.1]hept-2-en-7-one is CCCCCOC1CC2C=CC1C2=O.
What is the InChIKey of 5-pentoxybicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is RMUYSKVOYUTIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-7-14-11-8-9-5-6-10(11)12(9)13/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 5-pentoxybicyclo[2.2.1]hept-2-en-7-one?
5-pentoxybicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentoxybicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172805896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).