2-nonylbicyclo[2.2.1]hepta-2,5-diene

C16H26 — CID 54345290

IUPAC2-nonylbicyclo[2.2.1]hepta-2,5-diene
SMILESCCCCCCCCCC1=CC2C=CC1C2
InChIInChI=1S/C16H26/c1-2-3-4-5-6-7-8-9-15-12-14-10-11-16(15)13-14/h10-12,14,16H,2-9,13H2,1H3
InChIKeyUBWUWQMEDOKUKG-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.26
Rot. Bonds8

About 2-nonylbicyclo[2.2.1]hepta-2,5-diene

2-nonylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 54345290) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 2-nonylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-nonylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID54345290
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name2-nonylbicyclo[2.2.1]hepta-2,5-diene
SMILESCCCCCCCCCC1=CC2C=CC1C2
InChIInChI=1S/C16H26/c1-2-3-4-5-6-7-8-9-15-12-14-10-11-16(15)13-14/h10-12,14,16H,2-9,13H2,1H3
InChIKeyUBWUWQMEDOKUKG-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene
CID 122400520
2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene
CID 15189129
2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene
CID 23045340
1,3-dihexylcyclopropene
CID 22621674
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582
(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 101071845
butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 22754185
(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol
CID 10634454
1,5-dioctylcyclopenta-1,3-diene
CID 173106521
bicyclo[2.2.1]hepta-2,5-diene-2-thiol
CID 121485650
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692

Frequently Asked Questions

What is the IUPAC name of 2-nonylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-nonylbicyclo[2.2.1]hepta-2,5-diene (CID 54345290) is 2-nonylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-nonylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-nonylbicyclo[2.2.1]hepta-2,5-diene is CCCCCCCCCC1=CC2C=CC1C2.
What is the InChIKey of 2-nonylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is UBWUWQMEDOKUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-2-3-4-5-6-7-8-9-15-12-14-10-11-16(15)13-14/h10-12,14,16H,2-9,13H2,1H3.
What are the key properties of 2-nonylbicyclo[2.2.1]hepta-2,5-diene?
2-nonylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 218.38 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 54345290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).