trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one

C15H26O — CID 11694263

IUPACtrans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
SMILESCC(C)=CCC(C)(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C15H26O/c1-11(2)8-9-15(4,5)13-7-6-12(3)10-14(13)16/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13-/m1/s1
InChIKeyRTSGYWDRHAMSGW-CHWSQXEVSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds3

About trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one

trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one (PubChem CID 11694263) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
PubChem CID11694263
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Nametrans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
SMILESCC(C)=CCC(C)(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C15H26O/c1-11(2)8-9-15(4,5)13-7-6-12(3)10-14(13)16/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13-/m1/s1
InChIKeyRTSGYWDRHAMSGW-CHWSQXEVSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.37
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 trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one (CID 11694263) is trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one is CC(C)=CCC(C)(C)[C@@H]1CC[C@@H](C)CC1=O.
What is the InChIKey of trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one?
The InChIKey is RTSGYWDRHAMSGW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)8-9-15(4,5)13-7-6-12(3)10-14(13)16/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one?
trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one has a molecular weight of 222.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 11694263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).