6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene

C14H16 — CID 123358545

IUPAC6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene
SMILESC1=CC(C2=C3CCCC3C=C2)C=CC1
InChIInChI=1S/C14H16/c1-2-5-11(6-3-1)14-10-9-12-7-4-8-13(12)14/h2-3,5-6,9-12H,1,4,7-8H2
InChIKeyVHDGJGVUUIQYIG-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.79
Rot. Bonds1

About 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene

6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene (PubChem CID 123358545) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene.

Molecular Properties

Compound Name6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene
PubChem CID123358545
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene
SMILESC1=CC(C2=C3CCCC3C=C2)C=CC1
InChIInChI=1S/C14H16/c1-2-5-11(6-3-1)14-10-9-12-7-4-8-13(12)14/h2-3,5-6,9-12H,1,4,7-8H2
InChIKeyVHDGJGVUUIQYIG-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.79
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-[3-(4,5,6,7-tetrahydro-3aH-inden-1-yl)pentan-3-yl]-4,5,6,7-tetrahydro-3aH-indene
CID 23593490
dimethyl-(4,5,6,7-tetrahydro-3aH-inden-1-yl)-(4,5,6,7-tetrahydro-3H-inden-1-yl)silane
CID 20749060
1,2,3,4,4a,5,6,6a-octahydrophenanthridin-9-ol
CID 70538927
tetracyclo[8.7.0.02,6.012,17]heptadeca-1,7,12,14,16-pentaen-11-one
CID 14899682
4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine
CID 166823919
(3aR)-3,3a,4,5-tetrahydroacenaphthylene
CID 95734729
(2Z,5Z)-bicyclo[5.5.5]heptadeca-2,5-diene
CID 140611801
cyclohexa-2,5-dien-1-ylsilane
CID 91826054
5,6,7,8-tetrahydro-4aH-naphthalen-2-one
CID 69409971
(4S)-4-(3,5-dimethylphenyl)cyclohept-2-en-1-one
CID 164669752
4,7-dimethyl-2,3,3a,4-tetrahydro-1H-indene
CID 87376967
4-[2-(4,5,6,7-tetrahydro-1H-inden-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene
CID 57091499

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene?
The IUPAC name of 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene (CID 123358545) is 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene.
What is the SMILES notation for 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene?
The canonical SMILES for 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene is C1=CC(C2=C3CCCC3C=C2)C=CC1.
What is the InChIKey of 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene?
The InChIKey is VHDGJGVUUIQYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-2-5-11(6-3-1)14-10-9-12-7-4-8-13(12)14/h2-3,5-6,9-12H,1,4,7-8H2.
What are the key properties of 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene?
6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene has a molecular weight of 184.28 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,5-dien-1-yl-1,2,3,3a-tetrahydropentalene is sourced from PubChem (CID 123358545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).