(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C15H24O2 — CID 24806185

IUPAC(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@]12CCC(=O)C=C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C15H24O2/c1-5-15-9-8-12(16)10-11(15)6-7-13(15)17-14(2,3)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyAVNSYFDRKQWCQK-ZFWWWQNUSA-N
MW236.35 g/mol
LogP3.65
Rot. Bonds2

About (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 24806185) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID24806185
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@]12CCC(=O)C=C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C15H24O2/c1-5-15-9-8-12(16)10-11(15)6-7-13(15)17-14(2,3)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyAVNSYFDRKQWCQK-ZFWWWQNUSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 24806185) is (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is CC[C@]12CCC(=O)C=C1CC[C@@H]2OC(C)(C)C.
What is the InChIKey of (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is AVNSYFDRKQWCQK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-15-9-8-12(16)10-11(15)6-7-13(15)17-14(2,3)4/h10,13H,5-9H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 236.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 24806185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).