3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen

C8H16O — CID 143301636

IUPAC3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen
SMILESCC1CC2OC2CC1C.[H][H]
InChIInChI=1S/C8H14O.H2/c1-5-3-7-8(9-7)4-6(5)2;/h5-8H,3-4H2,1-2H3;1H
InChIKeyQKVHOWKYAKBZIG-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.07
Rot. Bonds

About 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen

3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen (PubChem CID 143301636) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen.

Molecular Properties

Compound Name3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen
PubChem CID143301636
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen
SMILESCC1CC2OC2CC1C.[H][H]
InChIInChI=1S/C8H14O.H2/c1-5-3-7-8(9-7)4-6(5)2;/h5-8H,3-4H2,1-2H3;1H
InChIKeyQKVHOWKYAKBZIG-UHFFFAOYSA-N
XLogP2.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene
CID 168803453
deuterium monohydride;1,2-dimethylcyclopropane
CID 159192336
3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane
CID 54041239
methane;1,2,4-trimethylcyclopentane
CID 157268000
3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-7-oxabicyclo[4.1.0]heptane
CID 59936732
methyl (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) carbonate
CID 172829859
3-methyl-9-oxabicyclo[3.3.1]nonane-2,6-diol
CID 57374370
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 46217809
(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane
CID 6544062
(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
CID 154522264
1,2-dimethylcyclopropane;propane
CID 143337919
2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
CID 18471234

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen?
The IUPAC name of 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen (CID 143301636) is 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen.
What is the SMILES notation for 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen?
The canonical SMILES for 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen is CC1CC2OC2CC1C.[H][H].
What is the InChIKey of 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen?
The InChIKey is QKVHOWKYAKBZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.H2/c1-5-3-7-8(9-7)4-6(5)2;/h5-8H,3-4H2,1-2H3;1H.
What are the key properties of 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen?
3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen has a molecular weight of 128.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen is sourced from PubChem (CID 143301636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).