(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one

C15H26O — CID 91477618

IUPAC(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)CC=C[C@H](C)C(=O)C1
InChIInChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7,11-14H,6,8-10H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyXXEDHEBVKQAPDB-IHRRRGAJSA-N
MW222.37 g/mol
LogP4.23
Rot. Bonds1

About (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one

(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one (PubChem CID 91477618) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one.

Molecular Properties

Compound Name(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one
PubChem CID91477618
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)CC=C[C@H](C)C(=O)C1
InChIInChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7,11-14H,6,8-10H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyXXEDHEBVKQAPDB-IHRRRGAJSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.23
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 (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one?
The IUPAC name of (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one (CID 91477618) is (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one.
What is the SMILES notation for (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one?
The canonical SMILES for (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one is CC(C)[C@H]1CC[C@@H](C)CC=C[C@H](C)C(=O)C1.
What is the InChIKey of (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one?
The InChIKey is XXEDHEBVKQAPDB-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7,11-14H,6,8-10H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one?
(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one has a molecular weight of 222.37 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one is sourced from PubChem (CID 91477618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).