3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C12H18O2 — CID 11745528

IUPAC3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCCC1=C2CCCC2CC1=O
InChIInChI=1S/C12H18O2/c1-2-14-7-6-11-10-5-3-4-9(10)8-12(11)13/h9H,2-8H2,1H3
InChIKeyJAIKAOXECMLNLX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds4

About 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one

3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 11745528) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID11745528
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCCC1=C2CCCC2CC1=O
InChIInChI=1S/C12H18O2/c1-2-14-7-6-11-10-5-3-4-9(10)8-12(11)13/h9H,2-8H2,1H3
InChIKeyJAIKAOXECMLNLX-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aS,6aS)-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]ethanone
CID 93498835
5-(2-Oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one
CID 134850959
1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone
CID 135065949
(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250217
(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250218
cis-3-Methoxy-2,4-dipropylcyclopent-2-en-1-one
CID 155294651
2-(2-Ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 5324059
(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
CID 46862061
(1Z,3S,7R,11S)-7-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519724
(1Z,3R,7S,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519731
4-Pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 10559734
4-Butyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11355850

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 11745528) is 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCOCCC1=C2CCCC2CC1=O.
What is the InChIKey of 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is JAIKAOXECMLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-14-7-6-11-10-5-3-4-9(10)8-12(11)13/h9H,2-8H2,1H3.
What are the key properties of 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 11745528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).