2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene

C12H14 — CID 173279246

IUPAC2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene
SMILESC1=CCC2CC3C=CC3CC2=C1
InChIInChI=1S/C12H14/c1-2-4-10-8-12-6-5-11(12)7-9(10)3-1/h1-3,5-6,10-12H,4,7-8H2
InChIKeyDCJLVUGTJCSHNQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.08
Rot. Bonds

About 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene

2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene (PubChem CID 173279246) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene.

Molecular Properties

Compound Name2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene
PubChem CID173279246
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene
SMILESC1=CCC2CC3C=CC3CC2=C1
InChIInChI=1S/C12H14/c1-2-4-10-8-12-6-5-11(12)7-9(10)3-1/h1-3,5-6,10-12H,4,7-8H2
InChIKeyDCJLVUGTJCSHNQ-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.08
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

2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid
CID 141380689
2-fluoro-2,3,3a,4-tetrahydroinden-1-one
CID 151740601
1,3,3a,4-tetrahydro-2-benzofuran
CID 22708525
2-methyl-1,3,3a,4-tetrahydroisoindole
CID 66962228
2-bromo-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 150478285
4b,9a-dichloro-2,3-difluoro-1,2,4c,5,9,10-hexahydroindeno[1,2-a]indene
CID 163915148
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
4a,5,8,8a,9,9a-hexahydro-4H-cyclopenta[b]naphthalene
CID 173020633
2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride
CID 174467670
1-cyclopenta-2,4-dien-1-yl-2-methyl-2,3,3a,4-tetrahydro-1H-indene
CID 140970870
bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158135805

Frequently Asked Questions

What is the IUPAC name of 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene?
The IUPAC name of 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene (CID 173279246) is 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene.
What is the SMILES notation for 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene?
The canonical SMILES for 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene is C1=CCC2CC3C=CC3CC2=C1.
What is the InChIKey of 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene?
The InChIKey is DCJLVUGTJCSHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-2-4-10-8-12-6-5-11(12)7-9(10)3-1/h1-3,5-6,10-12H,4,7-8H2.
What are the key properties of 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene?
2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene has a molecular weight of 158.24 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene is sourced from PubChem (CID 173279246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).