trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one

C15H24O — CID 5318673

IUPACtrans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one
SMILESC=C[C@]1(C)CC[C@@H](C(C)C)C(=O)C1=C(C)C
InChIInChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1
InChIKeyYMIHAYABXZORPU-SWLSCSKDSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds2

About trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one

trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one (PubChem CID 5318673) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one
PubChem CID5318673
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Nametrans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one
SMILESC=C[C@]1(C)CC[C@@H](C(C)C)C(=O)C1=C(C)C
InChIInChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1
InChIKeyYMIHAYABXZORPU-SWLSCSKDSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one?
The IUPAC name of trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one (CID 5318673) is trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one.
What is the SMILES notation for trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one?
The canonical SMILES for trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one is C=C[C@]1(C)CC[C@@H](C(C)C)C(=O)C1=C(C)C.
What is the InChIKey of trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one?
The InChIKey is YMIHAYABXZORPU-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1.
What are the key properties of trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one?
trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one is sourced from PubChem (CID 5318673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).