3-methyl-7-pentylcyclohepta-1,3,5-triene

C13H20 — CID 142802346

IUPAC3-methyl-7-pentylcyclohepta-1,3,5-triene
SMILESCCCCCC1C=CC=C(C)C=C1
InChIInChI=1S/C13H20/c1-3-4-5-8-13-9-6-7-12(2)10-11-13/h6-7,9-11,13H,3-5,8H2,1-2H3
InChIKeyQTALNIVIXHDRKK-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.26
Rot. Bonds4

About 3-methyl-7-pentylcyclohepta-1,3,5-triene

3-methyl-7-pentylcyclohepta-1,3,5-triene (PubChem CID 142802346) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 3-methyl-7-pentylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-methyl-7-pentylcyclohepta-1,3,5-triene
PubChem CID142802346
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name3-methyl-7-pentylcyclohepta-1,3,5-triene
SMILESCCCCCC1C=CC=C(C)C=C1
InChIInChI=1S/C13H20/c1-3-4-5-8-13-9-6-7-12(2)10-11-13/h6-7,9-11,13H,3-5,8H2,1-2H3
InChIKeyQTALNIVIXHDRKK-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-undecylcyclopenta-1,3-diene
CID 141280590
6-pentylcyclodeca-2,4,7,9-tetraen-1-one
CID 91465318
3,6-dibutylcyclohexa-1,4-diene
CID 90992302
ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate
CID 145369462
7-butan-2-yl-3-methylcyclohepta-1,3,5-triene
CID 123535959
7-fluoro-3-methylcyclohepta-1,3,5-triene
CID 126632943
1,5-dioctylcyclopenta-1,3-diene
CID 173106521
CID 142048626
CID 142048626
(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol
CID 71416520
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
1-heptyl-5-methylcyclohexadeca-1,3,5,7,9,11,13,15-octaene
CID 123636204
1-hexyl-4-methylcycloocta-1,3,5,7-tetraene
CID 123846771

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-pentylcyclohepta-1,3,5-triene?
The IUPAC name of 3-methyl-7-pentylcyclohepta-1,3,5-triene (CID 142802346) is 3-methyl-7-pentylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-methyl-7-pentylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-methyl-7-pentylcyclohepta-1,3,5-triene is CCCCCC1C=CC=C(C)C=C1.
What is the InChIKey of 3-methyl-7-pentylcyclohepta-1,3,5-triene?
The InChIKey is QTALNIVIXHDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-3-4-5-8-13-9-6-7-12(2)10-11-13/h6-7,9-11,13H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-7-pentylcyclohepta-1,3,5-triene?
3-methyl-7-pentylcyclohepta-1,3,5-triene has a molecular weight of 176.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-pentylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142802346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).