(5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene

C12H18 — CID 163486366

IUPAC(5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene
SMILESC=C/C=C\C[C@@H]1CC=CCC1C
InChIInChI=1S/C12H18/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-7,11-12H,1,8-10H2,2H3/b5-4-/t11?,12-/m1/s1
InChIKeyCIWUBQIFYBEUMX-MCQQVIDXSA-N
MW162.28 g/mol
LogP3.72
Rot. Bonds3

About (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene

(5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene (PubChem CID 163486366) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene.

Molecular Properties

Compound Name(5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene
PubChem CID163486366
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene
SMILESC=C/C=C\C[C@@H]1CC=CCC1C
InChIInChI=1S/C12H18/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-7,11-12H,1,8-10H2,2H3/b5-4-/t11?,12-/m1/s1
InChIKeyCIWUBQIFYBEUMX-MCQQVIDXSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene?
The IUPAC name of (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene (CID 163486366) is (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene.
What is the SMILES notation for (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene?
The canonical SMILES for (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene is C=C/C=C\C[C@@H]1CC=CCC1C.
What is the InChIKey of (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene?
The InChIKey is CIWUBQIFYBEUMX-MCQQVIDXSA-N. The full InChI is InChI=1S/C12H18/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-7,11-12H,1,8-10H2,2H3/b5-4-/t11?,12-/m1/s1.
What are the key properties of (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene?
(5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene has a molecular weight of 162.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methyl-5-[(2Z)-penta-2,4-dienyl]cyclohexene is sourced from PubChem (CID 163486366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).