2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene

C17H30O — CID 90685743

IUPAC2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene
SMILESCCCC1C=C(C)C(OC)=C(C(C)(C)CC)C1C
InChIInChI=1S/C17H30O/c1-8-10-14-11-12(3)16(18-7)15(13(14)4)17(5,6)9-2/h11,13-14H,8-10H2,1-7H3
InChIKeyXWWVDKUPZLJWGB-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.34
Rot. Bonds5

About 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene

2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene (PubChem CID 90685743) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene
PubChem CID90685743
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene
SMILESCCCC1C=C(C)C(OC)=C(C(C)(C)CC)C1C
InChIInChI=1S/C17H30O/c1-8-10-14-11-12(3)16(18-7)15(13(14)4)17(5,6)9-2/h11,13-14H,8-10H2,1-7H3
InChIKeyXWWVDKUPZLJWGB-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene (CID 90685743) is 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene is CCCC1C=C(C)C(OC)=C(C(C)(C)CC)C1C.
What is the InChIKey of 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene?
The InChIKey is XWWVDKUPZLJWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-8-10-14-11-12(3)16(18-7)15(13(14)4)17(5,6)9-2/h11,13-14H,8-10H2,1-7H3.
What are the key properties of 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene?
2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene has a molecular weight of 250.43 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,6-dimethyl-1-(2-methylbutan-2-yl)-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 90685743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).