(3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one

C17H26O — CID 11425131

IUPAC(3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one
SMILESCCC1=C(CC)[C@H]2C(=O)CC[C@H]2C(CC)=C1CC
InChIInChI=1S/C17H26O/c1-5-11-12(6-2)14(8-4)17-15(13(11)7-3)9-10-16(17)18/h15,17H,5-10H2,1-4H3/t15-,17+/m0/s1
InChIKeyWEVMMCJPLPKGEH-DOTOQJQBSA-N
MW246.39 g/mol
LogP4.83
Rot. Bonds4

About (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one

(3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one (PubChem CID 11425131) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name(3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one
PubChem CID11425131
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one
SMILESCCC1=C(CC)[C@H]2C(=O)CC[C@H]2C(CC)=C1CC
InChIInChI=1S/C17H26O/c1-5-11-12(6-2)14(8-4)17-15(13(11)7-3)9-10-16(17)18/h15,17H,5-10H2,1-4H3/t15-,17+/m0/s1
InChIKeyWEVMMCJPLPKGEH-DOTOQJQBSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one?
The IUPAC name of (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one (CID 11425131) is (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one.
What is the SMILES notation for (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one?
The canonical SMILES for (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one is CCC1=C(CC)[C@H]2C(=O)CC[C@H]2C(CC)=C1CC.
What is the InChIKey of (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one?
The InChIKey is WEVMMCJPLPKGEH-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26O/c1-5-11-12(6-2)14(8-4)17-15(13(11)7-3)9-10-16(17)18/h15,17H,5-10H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one?
(3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4,5,6,7-tetraethyl-2,3,3a,7a-tetrahydroinden-1-one is sourced from PubChem (CID 11425131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).