(4S)-1-deuterio-4-propan-2-ylcyclohexene

C9H16 — CID 175762829

IUPAC(4S)-1-deuterio-4-propan-2-ylcyclohexene
SMILES[2H]C1=CC[C@@H](C(C)C)CC1
InChIInChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m1/s1/i3D
InChIKeyDUFSFEODQNDOBE-OCBVHTLGSA-N
MW125.23 g/mol
LogP3.00
Rot. Bonds1

About (4S)-1-deuterio-4-propan-2-ylcyclohexene

(4S)-1-deuterio-4-propan-2-ylcyclohexene (PubChem CID 175762829) has the molecular formula C9H16 and a molecular weight of 125.23 g/mol. Its IUPAC name is (4S)-1-deuterio-4-propan-2-ylcyclohexene.

Molecular Properties

Compound Name(4S)-1-deuterio-4-propan-2-ylcyclohexene
PubChem CID175762829
Molecular FormulaC9H16
Molecular Weight125.23 g/mol
Exact Mass125.13
IUPAC Name(4S)-1-deuterio-4-propan-2-ylcyclohexene
SMILES[2H]C1=CC[C@@H](C(C)C)CC1
InChIInChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m1/s1/i3D
InChIKeyDUFSFEODQNDOBE-OCBVHTLGSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.23
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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Related Compounds

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CID 144671980
CID 144671980
(5R)-1-methyl-5-propan-2-ylcyclohexene
CID 91700558
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Frequently Asked Questions

What is the IUPAC name of (4S)-1-deuterio-4-propan-2-ylcyclohexene?
The IUPAC name of (4S)-1-deuterio-4-propan-2-ylcyclohexene (CID 175762829) is (4S)-1-deuterio-4-propan-2-ylcyclohexene.
What is the SMILES notation for (4S)-1-deuterio-4-propan-2-ylcyclohexene?
The canonical SMILES for (4S)-1-deuterio-4-propan-2-ylcyclohexene is [2H]C1=CC[C@@H](C(C)C)CC1.
What is the InChIKey of (4S)-1-deuterio-4-propan-2-ylcyclohexene?
The InChIKey is DUFSFEODQNDOBE-OCBVHTLGSA-N. The full InChI is InChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m1/s1/i3D.
What are the key properties of (4S)-1-deuterio-4-propan-2-ylcyclohexene?
(4S)-1-deuterio-4-propan-2-ylcyclohexene has a molecular weight of 125.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-deuterio-4-propan-2-ylcyclohexene is sourced from PubChem (CID 175762829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).