(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one

C13H20O — CID 100994194

IUPAC(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCCC1=C[C@H]2CC[C@H](C)C[C@@]2(C)C1=O
InChIInChI=1S/C13H20O/c1-4-10-7-11-6-5-9(2)8-13(11,3)12(10)14/h7,9,11H,4-6,8H2,1-3H3/t9-,11+,13+/m0/s1
InChIKeyBGMHKCGLAXQATM-UFGOTCBOSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds1

About (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one

(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one (PubChem CID 100994194) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one
PubChem CID100994194
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCCC1=C[C@H]2CC[C@H](C)C[C@@]2(C)C1=O
InChIInChI=1S/C13H20O/c1-4-10-7-11-6-5-9(2)8-13(11,3)12(10)14/h7,9,11H,4-6,8H2,1-3H3/t9-,11+,13+/m0/s1
InChIKeyBGMHKCGLAXQATM-UFGOTCBOSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one with MolForge

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Related Compounds

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1,6,9-trimethyl-2-azaspiro[4.5]decan-3-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The IUPAC name of (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one (CID 100994194) is (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one.
What is the SMILES notation for (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The canonical SMILES for (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one is CCC1=C[C@H]2CC[C@H](C)C[C@@]2(C)C1=O.
What is the InChIKey of (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
The InChIKey is BGMHKCGLAXQATM-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H20O/c1-4-10-7-11-6-5-9(2)8-13(11,3)12(10)14/h7,9,11H,4-6,8H2,1-3H3/t9-,11+,13+/m0/s1.
What are the key properties of (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one?
(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one is sourced from PubChem (CID 100994194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).