3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene

C16H22 — CID 123553978

IUPAC3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene
SMILESC=C(C)C=CC1=CCC=CC(C(C)C)=C1C
InChIInChI=1S/C16H22/c1-12(2)10-11-15-8-6-7-9-16(13(3)4)14(15)5/h7-11,13H,1,6H2,2-5H3
InChIKeyBQNBAJNOSRKGMH-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.98
Rot. Bonds3

About 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene

3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene (PubChem CID 123553978) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene
PubChem CID123553978
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene
SMILESC=C(C)C=CC1=CCC=CC(C(C)C)=C1C
InChIInChI=1S/C16H22/c1-12(2)10-11-15-8-6-7-9-16(13(3)4)14(15)5/h7-11,13H,1,6H2,2-5H3
InChIKeyBQNBAJNOSRKGMH-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene?
The IUPAC name of 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene (CID 123553978) is 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene is C=C(C)C=CC1=CCC=CC(C(C)C)=C1C.
What is the InChIKey of 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene?
The InChIKey is BQNBAJNOSRKGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-12(2)10-11-15-8-6-7-9-16(13(3)4)14(15)5/h7-11,13H,1,6H2,2-5H3.
What are the key properties of 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene?
3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene has a molecular weight of 214.35 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbuta-1,3-dienyl)-4-propan-2-ylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123553978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).