1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane

C33H56O3 — CID 159476657

IUPAC1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane
SMILESC=CCOC1CC2(C)CCC(C2)C1C.CC1C(=O)CC2(C)CCC1C2.CC1C(O)CC2(C)CCC1C2
InChIInChI=1S/C13H22O.C10H18O.C10H16O/c1-4-7-14-12-9-13(3)6-5-11(8-13)10(12)2;2*1-7-8-3-4-10(2,5-8)6-9(7)11/h4,10-12H,1,5-9H2,2-3H3;7-9,11H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyLWLULFZXFUYATR-UHFFFAOYSA-N
MW500.81 g/mol
LogP8.00
Rot. Bonds3

About 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane

1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane (PubChem CID 159476657) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane
PubChem CID159476657
Molecular FormulaC33H56O3
Molecular Weight500.81 g/mol
Exact Mass500.42
IUPAC Name1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane
SMILESC=CCOC1CC2(C)CCC(C2)C1C.CC1C(=O)CC2(C)CCC1C2.CC1C(O)CC2(C)CCC1C2
InChIInChI=1S/C13H22O.C10H18O.C10H16O/c1-4-7-14-12-9-13(3)6-5-11(8-13)10(12)2;2*1-7-8-3-4-10(2,5-8)6-9(7)11/h4,10-12H,1,5-9H2,2-3H3;7-9,11H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyLWLULFZXFUYATR-UHFFFAOYSA-N
XLogP8.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane?
The IUPAC name of 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane (CID 159476657) is 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane.
What is the SMILES notation for 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane?
The canonical SMILES for 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane is C=CCOC1CC2(C)CCC(C2)C1C.CC1C(=O)CC2(C)CCC1C2.CC1C(O)CC2(C)CCC1C2.
What is the InChIKey of 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane?
The InChIKey is LWLULFZXFUYATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O.C10H18O.C10H16O/c1-4-7-14-12-9-13(3)6-5-11(8-13)10(12)2;2*1-7-8-3-4-10(2,5-8)6-9(7)11/h4,10-12H,1,5-9H2,2-3H3;7-9,11H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane?
1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane has a molecular weight of 500.81 g/mol, XLogP of 8.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane is sourced from PubChem (CID 159476657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).