(5S)-3-deuterio-5-methylcyclohexene

C7H12 — CID 10606702

IUPAC(5S)-3-deuterio-5-methylcyclohexene
SMILES[2H]C1C=CC[C@@H](C)C1
InChIInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3/t7-/m1/s1/i4D/t4?,7-
InChIKeyFSWCCQWDVGZMRD-NBJLELQXSA-N
MW97.18 g/mol
LogP2.36
Rot. Bonds

About (5S)-3-deuterio-5-methylcyclohexene

(5S)-3-deuterio-5-methylcyclohexene (PubChem CID 10606702) has the molecular formula C7H12 and a molecular weight of 97.18 g/mol. Its IUPAC name is (5S)-3-deuterio-5-methylcyclohexene.

Molecular Properties

Compound Name(5S)-3-deuterio-5-methylcyclohexene
PubChem CID10606702
Molecular FormulaC7H12
Molecular Weight97.18 g/mol
Exact Mass97.10
IUPAC Name(5S)-3-deuterio-5-methylcyclohexene
SMILES[2H]C1C=CC[C@@H](C)C1
InChIInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3/t7-/m1/s1/i4D/t4?,7-
InChIKeyFSWCCQWDVGZMRD-NBJLELQXSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methylcycloheptene
CID 142851134
4-methylcyclohexene;propane
CID 143195942
4-methylcyclopentene;oxophosphane
CID 175055525
3,3,6-trimethyl(1,2-13C2)cycloheptene
CID 101032290
(6Z)-4-methyl-1-oxacyclopentadec-6-ene
CID 67429404
3-methyl-2,3,4,7-tetrahydro-1H-azepine
CID 70331266
(1Z,3Z)-5,11-dimethylcyclododeca-1,3-diene
CID 144931103
3,5-dideuteriocyclopentene
CID 172760371
(6Z)-4-methylcyclotetradec-6-en-1-one;molecular iodine
CID 159602893
(5R)-3,5-dimethylcyclohexene
CID 142981274
1-cyclopent-3-en-1-yl-N-methylmethanamine
CID 65353623
11-(2,3-dimethylbutan-2-yl)-4-methylcyclotridecene
CID 123568593

Frequently Asked Questions

What is the IUPAC name of (5S)-3-deuterio-5-methylcyclohexene?
The IUPAC name of (5S)-3-deuterio-5-methylcyclohexene (CID 10606702) is (5S)-3-deuterio-5-methylcyclohexene.
What is the SMILES notation for (5S)-3-deuterio-5-methylcyclohexene?
The canonical SMILES for (5S)-3-deuterio-5-methylcyclohexene is [2H]C1C=CC[C@@H](C)C1.
What is the InChIKey of (5S)-3-deuterio-5-methylcyclohexene?
The InChIKey is FSWCCQWDVGZMRD-NBJLELQXSA-N. The full InChI is InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3/t7-/m1/s1/i4D/t4?,7-.
What are the key properties of (5S)-3-deuterio-5-methylcyclohexene?
(5S)-3-deuterio-5-methylcyclohexene has a molecular weight of 97.18 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-deuterio-5-methylcyclohexene is sourced from PubChem (CID 10606702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).