4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene

C12H20O — CID 68725670

IUPAC4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene
SMILESCC(C)COC1C=CC2CCCC21
InChIInChI=1S/C12H20O/c1-9(2)8-13-12-7-6-10-4-3-5-11(10)12/h6-7,9-12H,3-5,8H2,1-2H3
InChIKeyCDXHSSAUXVRRPN-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.01
Rot. Bonds3

About 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene

4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 68725670) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID68725670
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene
SMILESCC(C)COC1C=CC2CCCC21
InChIInChI=1S/C12H20O/c1-9(2)8-13-12-7-6-10-4-3-5-11(10)12/h6-7,9-12H,3-5,8H2,1-2H3
InChIKeyCDXHSSAUXVRRPN-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene (CID 68725670) is 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene is CC(C)COC1C=CC2CCCC21.
What is the InChIKey of 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is CDXHSSAUXVRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)8-13-12-7-6-10-4-3-5-11(10)12/h6-7,9-12H,3-5,8H2,1-2H3.
What are the key properties of 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene?
4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 180.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 68725670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).