3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene

C12H18O — CID 170792133

IUPAC3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene
SMILESCCCC1=CC(OC)=C(C)C2CC12
InChIInChI=1S/C12H18O/c1-4-5-9-6-12(13-3)8(2)10-7-11(9)10/h6,10-11H,4-5,7H2,1-3H3
InChIKeyKJQMMPSYFGHPFC-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.28
Rot. Bonds3

About 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene

3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene (PubChem CID 170792133) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene
PubChem CID170792133
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene
SMILESCCCC1=CC(OC)=C(C)C2CC12
InChIInChI=1S/C12H18O/c1-4-5-9-6-12(13-3)8(2)10-7-11(9)10/h6,10-11H,4-5,7H2,1-3H3
InChIKeyKJQMMPSYFGHPFC-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dimethoxy-1,4-dimethylcyclohexa-1,3-diene
CID 91438188
5-methyl-2-propylbicyclo[2.2.0]hex-2-ene
CID 123734683
4-methoxy-3-methyl-2-propylpyridine
CID 89037214
(4S)-3,4-dipropylcyclohex-2-en-1-one
CID 155930761
ethane;1-methoxy-4-propylbenzene
CID 142085762
6-methyl-2-oxo-4-propyl-3H-pyridine-3-carbonitrile
CID 73200523
1,3-difluoro-5-methoxy-2-propylbenzene
CID 89112657
1-methoxy-4-[(4-propylphenyl)methyl]benzene
CID 67608407
ethanamine;1-methoxy-4-propylbenzene
CID 19382800
4,5-dimethoxy-1-propylcyclohexa-1,3-diene
CID 142112268
ethane;1-ethyl-5-fluoro-2-methoxy-4-propylbenzene
CID 168958922
6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene (CID 170792133) is 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene is CCCC1=CC(OC)=C(C)C2CC12.
What is the InChIKey of 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is KJQMMPSYFGHPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-5-9-6-12(13-3)8(2)10-7-11(9)10/h6,10-11H,4-5,7H2,1-3H3.
What are the key properties of 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene?
3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 178.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-5-propylbicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 170792133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).