cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane

C13H24 — CID 173431731

IUPACcis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane
SMILESC/C=C/C[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t11-,12+/m1/s1
InChIKeySJSPKMBQQARKSE-AIIUZBJTSA-N
MW180.34 g/mol
LogP4.41
Rot. Bonds2

About cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane

cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane (PubChem CID 173431731) has the molecular formula C13H24 and a molecular weight of 180.34 g/mol. Its IUPAC name is cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Namecis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane
PubChem CID173431731
Molecular FormulaC13H24
Molecular Weight180.34 g/mol
Exact Mass180.19
IUPAC Namecis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane
SMILESC/C=C/C[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t11-,12+/m1/s1
InChIKeySJSPKMBQQARKSE-AIIUZBJTSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane?
The IUPAC name of cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane (CID 173431731) is cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane.
What is the SMILES notation for cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane?
The canonical SMILES for cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane is C/C=C/C[C@H]1[C@H](C)CCCC1(C)C.
What is the InChIKey of cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane?
The InChIKey is SJSPKMBQQARKSE-AIIUZBJTSA-N. The full InChI is InChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,11-12H,7-10H2,1-4H3/b6-5+/t11-,12+/m1/s1.
What are the key properties of cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane?
cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane has a molecular weight of 180.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 173431731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).