3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

C20H36O2 — CID 155663554

IUPAC3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESCC1(O)CCC2C(C1)C2(C)C.CC1(O)CCC2C(C1)C2(C)C
InChIInChI=1S/2C10H18O/c2*1-9(2)7-4-5-10(3,11)6-8(7)9/h2*7-8,11H,4-6H2,1-3H3
InChIKeyDGGQSXUHWHRSRJ-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.39
Rot. Bonds

About 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (PubChem CID 155663554) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
PubChem CID155663554
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESCC1(O)CCC2C(C1)C2(C)C.CC1(O)CCC2C(C1)C2(C)C
InChIInChI=1S/2C10H18O/c2*1-9(2)7-4-5-10(3,11)6-8(7)9/h2*7-8,11H,4-6H2,1-3H3
InChIKeyDGGQSXUHWHRSRJ-UHFFFAOYSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (CID 155663554) is 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is CC1(O)CCC2C(C1)C2(C)C.CC1(O)CCC2C(C1)C2(C)C.
What is the InChIKey of 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The InChIKey is DGGQSXUHWHRSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O/c2*1-9(2)7-4-5-10(3,11)6-8(7)9/h2*7-8,11H,4-6H2,1-3H3.
What are the key properties of 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol has a molecular weight of 308.51 g/mol, XLogP of 4.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 155663554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).