2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal

C13H18O2 — CID 123414080

IUPAC2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal
SMILESC=CC=C(C=O)C1=C(C)CCC(C)(C)O1
InChIInChI=1S/C13H18O2/c1-5-6-11(9-14)12-10(2)7-8-13(3,4)15-12/h5-6,9H,1,7-8H2,2-4H3
InChIKeyKKSXLBVZQKMJFQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.16
Rot. Bonds3

About 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal

2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal (PubChem CID 123414080) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal.

Molecular Properties

Compound Name2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal
PubChem CID123414080
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal
SMILESC=CC=C(C=O)C1=C(C)CCC(C)(C)O1
InChIInChI=1S/C13H18O2/c1-5-6-11(9-14)12-10(2)7-8-13(3,4)15-12/h5-6,9H,1,7-8H2,2-4H3
InChIKeyKKSXLBVZQKMJFQ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal?
The IUPAC name of 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal (CID 123414080) is 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal.
What is the SMILES notation for 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal?
The canonical SMILES for 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal is C=CC=C(C=O)C1=C(C)CCC(C)(C)O1.
What is the InChIKey of 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal?
The InChIKey is KKSXLBVZQKMJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-11(9-14)12-10(2)7-8-13(3,4)15-12/h5-6,9H,1,7-8H2,2-4H3.
What are the key properties of 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal?
2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal has a molecular weight of 206.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal is sourced from PubChem (CID 123414080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).