3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran

C11H18O — CID 11095002

IUPAC3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran
SMILESC=CCC1=CC(C)COC1(C)C
InChIInChI=1S/C11H18O/c1-5-6-10-7-9(2)8-12-11(10,3)4/h5,7,9H,1,6,8H2,2-4H3
InChIKeyDQFDTAWAHLGOMW-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.93
Rot. Bonds2

About 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran

3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran (PubChem CID 11095002) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran.

Molecular Properties

Compound Name3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran
PubChem CID11095002
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran
SMILESC=CCC1=CC(C)COC1(C)C
InChIInChI=1S/C11H18O/c1-5-6-10-7-9(2)8-12-11(10,3)4/h5,7,9H,1,6,8H2,2-4H3
InChIKeyDQFDTAWAHLGOMW-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran?
The IUPAC name of 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran (CID 11095002) is 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran.
What is the SMILES notation for 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran?
The canonical SMILES for 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran is C=CCC1=CC(C)COC1(C)C.
What is the InChIKey of 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran?
The InChIKey is DQFDTAWAHLGOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-5-6-10-7-9(2)8-12-11(10,3)4/h5,7,9H,1,6,8H2,2-4H3.
What are the key properties of 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran?
3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran has a molecular weight of 166.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-5-prop-2-enyl-2,3-dihydropyran is sourced from PubChem (CID 11095002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).