(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one

C15H24O — CID 162880118

IUPAC(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
SMILESC=C1CC[C@@H](C(C)C)[C@H]2[C@H](CC)C(=O)C[C@@H]12
InChIInChI=1S/C15H24O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h9,11-13,15H,4-8H2,1-3H3/t11-,12+,13+,15-/m1/s1
InChIKeyFEVSDGLWKNZTPF-UKTARXLSSA-N
MW220.36 g/mol
LogP3.84
Rot. Bonds2

About (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one

(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one (PubChem CID 162880118) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
PubChem CID162880118
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
SMILESC=C1CC[C@@H](C(C)C)[C@H]2[C@H](CC)C(=O)C[C@@H]12
InChIInChI=1S/C15H24O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h9,11-13,15H,4-8H2,1-3H3/t11-,12+,13+,15-/m1/s1
InChIKeyFEVSDGLWKNZTPF-UKTARXLSSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The IUPAC name of (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one (CID 162880118) is (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one.
What is the SMILES notation for (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The canonical SMILES for (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one is C=C1CC[C@@H](C(C)C)[C@H]2[C@H](CC)C(=O)C[C@@H]12.
What is the InChIKey of (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
The InChIKey is FEVSDGLWKNZTPF-UKTARXLSSA-N. The full InChI is InChI=1S/C15H24O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h9,11-13,15H,4-8H2,1-3H3/t11-,12+,13+,15-/m1/s1.
What are the key properties of (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one?
(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one has a molecular weight of 220.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one is sourced from PubChem (CID 162880118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).