2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene

C12H22O — CID 155006906

IUPAC2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCOC1CC2CC(C(C)C)CC2C1
InChIInChI=1S/C12H22O/c1-8(2)9-4-10-6-12(13-3)7-11(10)5-9/h8-12H,4-7H2,1-3H3
InChIKeyXNQSEROEUGEWBO-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.09
Rot. Bonds2

About 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene

2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 155006906) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID155006906
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCOC1CC2CC(C(C)C)CC2C1
InChIInChI=1S/C12H22O/c1-8(2)9-4-10-6-12(13-3)7-11(10)5-9/h8-12H,4-7H2,1-3H3
InChIKeyXNQSEROEUGEWBO-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 155006906) is 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene is COC1CC2CC(C(C)C)CC2C1.
What is the InChIKey of 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is XNQSEROEUGEWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-8(2)9-4-10-6-12(13-3)7-11(10)5-9/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 182.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 155006906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).