1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene

C12H18 — CID 90845516

IUPAC1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene
SMILESC1CC2=C3CCCC3CCC2C1
InChIInChI=1S/C12H18/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h9-10H,1-8H2
InChIKeyTXKNDFFQWSNKNH-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.68
Rot. Bonds

About 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene

1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene (PubChem CID 90845516) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene.

Molecular Properties

Compound Name1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene
PubChem CID90845516
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene
SMILESC1CC2=C3CCCC3CCC2C1
InChIInChI=1S/C12H18/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h9-10H,1-8H2
InChIKeyTXKNDFFQWSNKNH-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.68
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 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene?
The IUPAC name of 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene (CID 90845516) is 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene.
What is the SMILES notation for 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene?
The canonical SMILES for 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene is C1CC2=C3CCCC3CCC2C1.
What is the InChIKey of 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene?
The InChIKey is TXKNDFFQWSNKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h9-10H,1-8H2.
What are the key properties of 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene?
1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene has a molecular weight of 162.28 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene is sourced from PubChem (CID 90845516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).