2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane

C21H26O2 — CID 142132996

IUPAC2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane
SMILESC#CC(C)/C=C\C(=C/C)C1COC(C2=CC=C(C)C=CC2)OC1
InChIInChI=1S/C21H26O2/c1-5-16(3)10-12-18(6-2)20-14-22-21(23-15-20)19-9-7-8-17(4)11-13-19/h1,6-8,10-13,16,20-21H,9,14-15H2,2-4H3/b12-10-,18-6+
InChIKeyHCHXEVDJAUUTAI-BPQGJDPYSA-N
MW310.44 g/mol
LogP4.58
Rot. Bonds4

About 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane

2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane (PubChem CID 142132996) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane
PubChem CID142132996
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane
SMILESC#CC(C)/C=C\C(=C/C)C1COC(C2=CC=C(C)C=CC2)OC1
InChIInChI=1S/C21H26O2/c1-5-16(3)10-12-18(6-2)20-14-22-21(23-15-20)19-9-7-8-17(4)11-13-19/h1,6-8,10-13,16,20-21H,9,14-15H2,2-4H3/b12-10-,18-6+
InChIKeyHCHXEVDJAUUTAI-BPQGJDPYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane?
The IUPAC name of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane (CID 142132996) is 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane.
What is the SMILES notation for 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane?
The canonical SMILES for 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane is C#CC(C)/C=C\C(=C/C)C1COC(C2=CC=C(C)C=CC2)OC1.
What is the InChIKey of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane?
The InChIKey is HCHXEVDJAUUTAI-BPQGJDPYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-16(3)10-12-18(6-2)20-14-22-21(23-15-20)19-9-7-8-17(4)11-13-19/h1,6-8,10-13,16,20-21H,9,14-15H2,2-4H3/b12-10-,18-6+.
What are the key properties of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane?
2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane has a molecular weight of 310.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]-1,3-dioxane is sourced from PubChem (CID 142132996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).