2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene

C23H40O — CID 122400520

IUPAC2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCCCCCCCCCCCOCCCCCC1=CC2C=CC1C2
InChIInChI=1S/C23H40O/c1-2-3-4-5-6-7-8-9-12-17-24-18-13-10-11-14-22-19-21-15-16-23(22)20-21/h15-16,19,21,23H,2-14,17-18,20H2,1H3
InChIKeyGBBPYRMZRBDYNA-UHFFFAOYSA-N
MW332.57 g/mol
LogP7.23
Rot. Bonds16

About 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene

2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 122400520) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID122400520
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCCCCCCCCCCCOCCCCCC1=CC2C=CC1C2
InChIInChI=1S/C23H40O/c1-2-3-4-5-6-7-8-9-12-17-24-18-13-10-11-14-22-19-21-15-16-23(22)20-21/h15-16,19,21,23H,2-14,17-18,20H2,1H3
InChIKeyGBBPYRMZRBDYNA-UHFFFAOYSA-N
XLogP7.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-nonylbicyclo[2.2.1]hepta-2,5-diene
CID 54345290
2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene
CID 15189129
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735

Frequently Asked Questions

What is the IUPAC name of 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene (CID 122400520) is 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene is CCCCCCCCCCCOCCCCCC1=CC2C=CC1C2.
What is the InChIKey of 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is GBBPYRMZRBDYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-2-3-4-5-6-7-8-9-12-17-24-18-13-10-11-14-22-19-21-15-16-23(22)20-21/h15-16,19,21,23H,2-14,17-18,20H2,1H3.
What are the key properties of 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 332.57 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 122400520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).