(3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H30O2 — CID 131801058

IUPAC(3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCOC(CC)CCCC[C@H]1CC[C@@H]2CC(=O)C[C@H]12
InChIInChI=1S/C17H30O2/c1-3-16(19-4-2)8-6-5-7-13-9-10-14-11-15(18)12-17(13)14/h13-14,16-17H,3-12H2,1-2H3/t13-,14+,16?,17+/m0/s1
InChIKeyLQHMQGDIJRFYLV-VMTUKWTFSA-N
MW266.42 g/mol
LogP4.37
Rot. Bonds8

About (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 131801058) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID131801058
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCOC(CC)CCCC[C@H]1CC[C@@H]2CC(=O)C[C@H]12
InChIInChI=1S/C17H30O2/c1-3-16(19-4-2)8-6-5-7-13-9-10-14-11-15(18)12-17(13)14/h13-14,16-17H,3-12H2,1-2H3/t13-,14+,16?,17+/m0/s1
InChIKeyLQHMQGDIJRFYLV-VMTUKWTFSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 131801058) is (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCOC(CC)CCCC[C@H]1CC[C@@H]2CC(=O)C[C@H]12.
What is the InChIKey of (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is LQHMQGDIJRFYLV-VMTUKWTFSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-16(19-4-2)8-6-5-7-13-9-10-14-11-15(18)12-17(13)14/h13-14,16-17H,3-12H2,1-2H3/t13-,14+,16?,17+/m0/s1.
What are the key properties of (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 266.42 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-(5-ethoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 131801058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).