2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate

C10H18O — CID 22300820

IUPAC2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate
SMILESCC1=C2CC(CC1)C2(C)C.O
InChIInChI=1S/C10H16.H2O/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H2
InChIKeyNJQOGIWCOSDZAJ-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.32
Rot. Bonds

About 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate

2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate (PubChem CID 22300820) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate
PubChem CID22300820
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate
SMILESCC1=C2CC(CC1)C2(C)C.O
InChIInChI=1S/C10H16.H2O/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H2
InChIKeyNJQOGIWCOSDZAJ-UHFFFAOYSA-N
XLogP2.32
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+-)-alpha-Pinene
CID 6654
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
Trans-alpha-Bergamotene
CID 6429302
alpha-CIS-BERGAMOTENE
CID 6429303
alpha-Bergamotene
CID 86608
Npc215012
CID 91753502
L-alpha-Pinene
CID 12223113
(E)-alpha-bergamotene
CID 13889654
(1R,5R,6R)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
CID 13889655
(S)-1-Methyl-4-((1R,2S)-1-methyl-2-(prop-1-en-2-yl)cyclobutyl)cyclohex-1-ene
CID 21580469
Bicyclo(3.1.1)hept-2-ene, 3,6,6-trimethyl-
CID 107349

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate (CID 22300820) is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate is CC1=C2CC(CC1)C2(C)C.O.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
The InChIKey is NJQOGIWCOSDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.H2O/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H2.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate has a molecular weight of 154.25 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate is sourced from PubChem (CID 22300820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).