4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene

C13H16 — CID 173020767

IUPAC4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene
SMILESC1=CC2=C(C1)C1CC=CCC1CC2
InChIInChI=1S/C13H16/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-3,5,10,12H,4,6-9H2
InChIKeyAUMHNAZJCNQWEE-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.62
Rot. Bonds

About 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene

4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene (PubChem CID 173020767) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene
PubChem CID173020767
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene
SMILESC1=CC2=C(C1)C1CC=CCC1CC2
InChIInChI=1S/C13H16/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-3,5,10,12H,4,6-9H2
InChIKeyAUMHNAZJCNQWEE-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.62
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 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene (CID 173020767) is 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene is C1=CC2=C(C1)C1CC=CCC1CC2.
What is the InChIKey of 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is AUMHNAZJCNQWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-3,5,10,12H,4,6-9H2.
What are the key properties of 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene?
4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 172.27 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 173020767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).