(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene

C11H18 — CID 97302755

IUPAC(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene
SMILESCC(C)[C@@]12CC=C[C@@H]1CCC2
InChIInChI=1S/C11H18/c1-9(2)11-7-3-5-10(11)6-4-8-11/h3,5,9-10H,4,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyQVXDRNYGHXNQIK-MNOVXSKESA-N
MW150.26 g/mol
LogP3.39
Rot. Bonds1

About (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene

(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene (PubChem CID 97302755) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene
PubChem CID97302755
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene
SMILESCC(C)[C@@]12CC=C[C@@H]1CCC2
InChIInChI=1S/C11H18/c1-9(2)11-7-3-5-10(11)6-4-8-11/h3,5,9-10H,4,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyQVXDRNYGHXNQIK-MNOVXSKESA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.39
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 (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene?
The IUPAC name of (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene (CID 97302755) is (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene?
The canonical SMILES for (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene is CC(C)[C@@]12CC=C[C@@H]1CCC2.
What is the InChIKey of (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene?
The InChIKey is QVXDRNYGHXNQIK-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18/c1-9(2)11-7-3-5-10(11)6-4-8-11/h3,5,9-10H,4,6-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene?
(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene has a molecular weight of 150.26 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene is sourced from PubChem (CID 97302755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).