2,3-ditert-butyl-5-propyl-4H-pyran

C16H28O — CID 23552434

IUPAC2,3-ditert-butyl-5-propyl-4H-pyran
SMILESCCCC1=COC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H28O/c1-8-9-12-10-13(15(2,3)4)14(17-11-12)16(5,6)7/h11H,8-10H2,1-7H3
InChIKeyAWETXUYBVPZOHC-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.44
Rot. Bonds2

About 2,3-ditert-butyl-5-propyl-4H-pyran

2,3-ditert-butyl-5-propyl-4H-pyran (PubChem CID 23552434) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2,3-ditert-butyl-5-propyl-4H-pyran.

Molecular Properties

Compound Name2,3-ditert-butyl-5-propyl-4H-pyran
PubChem CID23552434
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2,3-ditert-butyl-5-propyl-4H-pyran
SMILESCCCC1=COC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H28O/c1-8-9-12-10-13(15(2,3)4)14(17-11-12)16(5,6)7/h11H,8-10H2,1-7H3
InChIKeyAWETXUYBVPZOHC-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4Z)-4-(methoxymethylidene)-3-methyl-1-(4-methylpent-3-enyl)cyclohexene
CID 135062658
2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 102573373
1-Methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene
CID 15790722
2-[(1E,3E,5E,7E)-8-methoxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 20648210
5-butyl-2,3-ditert-butyl-4H-pyran
CID 20872171
2,3-ditert-butyl-5-methyl-4H-pyran
CID 23402625
1,5-Ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene
CID 71016656
2-(8-Methoxy-3,7-dimethylocta-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 73692305
2-(4-Methoxy-3-methylbuta-1,3-dienyl)-1,3,3-trimethylcyclohexene
CID 76462363
(6E)-1,3,3-trimethyl-6-[[(E)-(2,4,4-trimethylcyclohex-2-en-1-ylidene)methoxy]methylidene]cyclohexene
CID 121481797
1,3,3-Trimethyl-6-[(2,4,4-trimethylcyclohex-2-en-1-ylidene)methoxymethylidene]cyclohexene
CID 121481798
(6E)-6-(methoxymethylidene)-1,3,3-trimethylcyclohexene
CID 121481800

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-5-propyl-4H-pyran?
The IUPAC name of 2,3-ditert-butyl-5-propyl-4H-pyran (CID 23552434) is 2,3-ditert-butyl-5-propyl-4H-pyran.
What is the SMILES notation for 2,3-ditert-butyl-5-propyl-4H-pyran?
The canonical SMILES for 2,3-ditert-butyl-5-propyl-4H-pyran is CCCC1=COC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 2,3-ditert-butyl-5-propyl-4H-pyran?
The InChIKey is AWETXUYBVPZOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-8-9-12-10-13(15(2,3)4)14(17-11-12)16(5,6)7/h11H,8-10H2,1-7H3.
What are the key properties of 2,3-ditert-butyl-5-propyl-4H-pyran?
2,3-ditert-butyl-5-propyl-4H-pyran has a molecular weight of 236.40 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-5-propyl-4H-pyran is sourced from PubChem (CID 23552434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).