1,3-dimethyl-2-propoxycyclohexa-1,3-diene

C11H18O — CID 91307799

IUPAC1,3-dimethyl-2-propoxycyclohexa-1,3-diene
SMILESCCCOC1=C(C)CCC=C1C
InChIInChI=1S/C11H18O/c1-4-8-12-11-9(2)6-5-7-10(11)3/h6H,4-5,7-8H2,1-3H3
InChIKeyDYCVHCCNTSIGFN-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.43
Rot. Bonds3

About 1,3-dimethyl-2-propoxycyclohexa-1,3-diene

1,3-dimethyl-2-propoxycyclohexa-1,3-diene (PubChem CID 91307799) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1,3-dimethyl-2-propoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-dimethyl-2-propoxycyclohexa-1,3-diene
PubChem CID91307799
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1,3-dimethyl-2-propoxycyclohexa-1,3-diene
SMILESCCCOC1=C(C)CCC=C1C
InChIInChI=1S/C11H18O/c1-4-8-12-11-9(2)6-5-7-10(11)3/h6H,4-5,7-8H2,1-3H3
InChIKeyDYCVHCCNTSIGFN-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-propoxycyclohexa-1,3-diene?
The IUPAC name of 1,3-dimethyl-2-propoxycyclohexa-1,3-diene (CID 91307799) is 1,3-dimethyl-2-propoxycyclohexa-1,3-diene.
What is the SMILES notation for 1,3-dimethyl-2-propoxycyclohexa-1,3-diene?
The canonical SMILES for 1,3-dimethyl-2-propoxycyclohexa-1,3-diene is CCCOC1=C(C)CCC=C1C.
What is the InChIKey of 1,3-dimethyl-2-propoxycyclohexa-1,3-diene?
The InChIKey is DYCVHCCNTSIGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-8-12-11-9(2)6-5-7-10(11)3/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-propoxycyclohexa-1,3-diene?
1,3-dimethyl-2-propoxycyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-propoxycyclohexa-1,3-diene is sourced from PubChem (CID 91307799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).