(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one

C11H16O — CID 10964857

IUPAC(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
SMILESC/C=C1/C(=O)CC[C@H]2CCC[C@@H]12
InChIInChI=1S/C11H16O/c1-2-9-10-5-3-4-8(10)6-7-11(9)12/h2,8,10H,3-7H2,1H3/b9-2+/t8-,10-/m1/s1
InChIKeyFEFAAFJDCUTHPL-FMLACGPTSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds

About (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one

(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one (PubChem CID 10964857) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
PubChem CID10964857
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
SMILESC/C=C1/C(=O)CC[C@H]2CCC[C@@H]12
InChIInChI=1S/C11H16O/c1-2-9-10-5-3-4-8(10)6-7-11(9)12/h2,8,10H,3-7H2,1H3/b9-2+/t8-,10-/m1/s1
InChIKeyFEFAAFJDCUTHPL-FMLACGPTSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
The IUPAC name of (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one (CID 10964857) is (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
The canonical SMILES for (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one is C/C=C1/C(=O)CC[C@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
The InChIKey is FEFAAFJDCUTHPL-FMLACGPTSA-N. The full InChI is InChI=1S/C11H16O/c1-2-9-10-5-3-4-8(10)6-7-11(9)12/h2,8,10H,3-7H2,1H3/b9-2+/t8-,10-/m1/s1.
What are the key properties of (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one is sourced from PubChem (CID 10964857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).