1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one

C15H24O — CID 167102126

IUPAC1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one
SMILESCC1=C[C@@]2(C(=O)C(C)C)CC[C@H](C)C2CC1
InChIInChI=1S/C15H24O/c1-10(2)14(16)15-8-7-12(4)13(15)6-5-11(3)9-15/h9-10,12-13H,5-8H2,1-4H3/t12-,13?,15-/m0/s1
InChIKeyNUTDFMLLZCEHML-YOYPFHDYSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds2

About 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one

1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one (PubChem CID 167102126) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one
PubChem CID167102126
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one
SMILESCC1=C[C@@]2(C(=O)C(C)C)CC[C@H](C)C2CC1
InChIInChI=1S/C15H24O/c1-10(2)14(16)15-8-7-12(4)13(15)6-5-11(3)9-15/h9-10,12-13H,5-8H2,1-4H3/t12-,13?,15-/m0/s1
InChIKeyNUTDFMLLZCEHML-YOYPFHDYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one (CID 167102126) is 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one is CC1=C[C@@]2(C(=O)C(C)C)CC[C@H](C)C2CC1.
What is the InChIKey of 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one?
The InChIKey is NUTDFMLLZCEHML-YOYPFHDYSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)14(16)15-8-7-12(4)13(15)6-5-11(3)9-15/h9-10,12-13H,5-8H2,1-4H3/t12-,13?,15-/m0/s1.
What are the key properties of 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one?
1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one has a molecular weight of 220.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one is sourced from PubChem (CID 167102126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).