(4R,5R)-1,4,5-trimethylcyclohexene

C9H16 — CID 13226239

IUPAC(4R,5R)-1,4,5-trimethylcyclohexene
SMILESCC1=CC[C@@H](C)[C@H](C)C1
InChIInChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyFNZUANSNHGITHR-RKDXNWHRSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds

About (4R,5R)-1,4,5-trimethylcyclohexene

(4R,5R)-1,4,5-trimethylcyclohexene (PubChem CID 13226239) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (4R,5R)-1,4,5-trimethylcyclohexene.

Molecular Properties

Compound Name(4R,5R)-1,4,5-trimethylcyclohexene
PubChem CID13226239
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(4R,5R)-1,4,5-trimethylcyclohexene
SMILESCC1=CC[C@@H](C)[C@H](C)C1
InChIInChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyFNZUANSNHGITHR-RKDXNWHRSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.00
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 (4R,5R)-1,4,5-trimethylcyclohexene?
The IUPAC name of (4R,5R)-1,4,5-trimethylcyclohexene (CID 13226239) is (4R,5R)-1,4,5-trimethylcyclohexene.
What is the SMILES notation for (4R,5R)-1,4,5-trimethylcyclohexene?
The canonical SMILES for (4R,5R)-1,4,5-trimethylcyclohexene is CC1=CC[C@@H](C)[C@H](C)C1.
What is the InChIKey of (4R,5R)-1,4,5-trimethylcyclohexene?
The InChIKey is FNZUANSNHGITHR-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (4R,5R)-1,4,5-trimethylcyclohexene?
(4R,5R)-1,4,5-trimethylcyclohexene has a molecular weight of 124.23 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1,4,5-trimethylcyclohexene is sourced from PubChem (CID 13226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).