trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one

C22H34O2 — CID 7159155

About trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one

trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one (PubChem CID 7159155) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

• Compound Name: trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one
• PubChem CID: 7159155
• Molecular Formula: C22H34O2
• Molecular Weight: 330.51 g/mol
• Exact Mass: 330.26
• IUPAC Name: trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C(=CC=C2C(=O)[C@@H](C(C)C)CC[C@H]2C)C1=O
• InChI: InChI=1S/C22H34O2/c1-13(2)17-9-7-15(5)19(21(17)23)11-12-20-16(6)8-10-18(14(3)4)22(20)24/h11-18H,7-10H2,1-6H3/t15-,16-,17-,18+/m1/s1
• InChIKey: CDLMGTMYJCSWTE-TVFCKZIOSA-N
• XLogP: 5.38
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one?

The IUPAC name of trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one (CID 7159155) is trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one.

What is the SMILES notation for trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one?

The canonical SMILES for trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one is CC(C)[C@@H]1CC[C@@H](C)C(=CC=C2C(=O)[C@@H](C(C)C)CC[C@H]2C)C1=O.

What is the InChIKey of trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one?

The InChIKey is CDLMGTMYJCSWTE-TVFCKZIOSA-N. The full InChI is InChI=1S/C22H34O2/c1-13(2)17-9-7-15(5)19(21(17)23)11-12-20-16(6)8-10-18(14(3)4)22(20)24/h11-18H,7-10H2,1-6H3/t15-,16-,17-,18+/m1/s1.

What are the key properties of trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one?

trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one has a molecular weight of 330.51 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 7159155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).