trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one

C15H24O2 — CID 10823743

IUPACtrans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC[C@@](C)(CCC(=O)CC)C(=O)C1
InChIInChI=1S/C15H24O2/c1-5-13(16)7-9-15(4)8-6-12(11(2)3)10-14(15)17/h12H,2,5-10H2,1,3-4H3/t12-,15+/m1/s1
InChIKeyAXZMLFSPZVYDOO-DOMZBBRYSA-N
MW236.35 g/mol
LogP3.70
Rot. Bonds5

About trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one

trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 10823743) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID10823743
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nametrans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC[C@@](C)(CCC(=O)CC)C(=O)C1
InChIInChI=1S/C15H24O2/c1-5-13(16)7-9-15(4)8-6-12(11(2)3)10-14(15)17/h12H,2,5-10H2,1,3-4H3/t12-,15+/m1/s1
InChIKeyAXZMLFSPZVYDOO-DOMZBBRYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one (CID 10823743) is trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC[C@@](C)(CCC(=O)CC)C(=O)C1.
What is the InChIKey of trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is AXZMLFSPZVYDOO-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-13(16)7-9-15(4)8-6-12(11(2)3)10-14(15)17/h12H,2,5-10H2,1,3-4H3/t12-,15+/m1/s1.
What are the key properties of trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one?
trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 10823743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).