1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane

C8H17P — CID 174450452

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane
SMILESC1CC2CCCC2C1.P
InChIInChI=1S/C8H14.H3P/c1-3-7-5-2-6-8(7)4-1;/h7-8H,1-6H2;1H3
InChIKeyVLYIOKYDOOFUDD-UHFFFAOYSA-N
MW144.20 g/mol
LogP2.64
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane

1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane (PubChem CID 174450452) has the molecular formula C8H17P and a molecular weight of 144.20 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane
PubChem CID174450452
Molecular FormulaC8H17P
Molecular Weight144.20 g/mol
Exact Mass144.11
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane
SMILESC1CC2CCCC2C1.P
InChIInChI=1S/C8H14.H3P/c1-3-7-5-2-6-8(7)4-1;/h7-8H,1-6H2;1H3
InChIKeyVLYIOKYDOOFUDD-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane (CID 174450452) is 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane is C1CC2CCCC2C1.P.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane?
The InChIKey is VLYIOKYDOOFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.H3P/c1-3-7-5-2-6-8(7)4-1;/h7-8H,1-6H2;1H3.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane?
1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane has a molecular weight of 144.20 g/mol, XLogP of 2.64, 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,4,5,6,6a-octahydropentalene;phosphane is sourced from PubChem (CID 174450452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).