4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene

C13H16 — CID 173020633

IUPAC4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene
SMILESC1=CC2CC3CC=CCC3CC2=C1
InChIInChI=1S/C13H16/c1-2-5-11-9-13-7-3-6-12(13)8-10(11)4-1/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyZBBRMFTYIWPGCZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.47
Rot. Bonds

About 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene

4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene (PubChem CID 173020633) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene
PubChem CID173020633
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene
SMILESC1=CC2CC3CC=CCC3CC2=C1
InChIInChI=1S/C13H16/c1-2-5-11-9-13-7-3-6-12(13)8-10(11)4-1/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyZBBRMFTYIWPGCZ-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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

1,2,3,3a-tetrahydropentalen-2-ol
CID 134858214
(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one
CID 11029897
6-methyl-4,5,6,7-tetrahydro-3aH-indene
CID 91083284
tricyclo[9.3.0.03,7]tetradeca-1(14),4,6,12-tetraene
CID 90904162
6-(3-bicyclo[3.1.0]hexanyl)bicyclo[3.2.0]hepta-1,3-diene
CID 163467711
(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
CID 102053101
1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
CID 153393902
2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene
CID 173279246
1,2,3,3a-tetrahydropentalene;ethane
CID 91210695
7,8,9,9a-tetrahydro-4H-cyclopenta[b]naphthalene
CID 173020281
N,N-dimethyl-4,5,6,8,11,11a-hexahydro-3aH-benzo[a]phenalen-5-amine
CID 87569301
7,7a-dihydroinden-4-one
CID 142717296

Frequently Asked Questions

What is the IUPAC name of 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene?
The IUPAC name of 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene (CID 173020633) is 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene?
The canonical SMILES for 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene is C1=CC2CC3CC=CCC3CC2=C1.
What is the InChIKey of 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene?
The InChIKey is ZBBRMFTYIWPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-5-11-9-13-7-3-6-12(13)8-10(11)4-1/h1-3,6-7,10-12H,4-5,8-9H2.
What are the key properties of 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene?
4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene has a molecular weight of 172.27 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene is sourced from PubChem (CID 173020633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).