7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate

C16H26O2 — CID 59748148

IUPAC7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
SMILESCC(=O)OCCCCCCCC1CC2C=CC1C2
InChIInChI=1S/C16H26O2/c1-13(17)18-10-6-4-2-3-5-7-15-11-14-8-9-16(15)12-14/h8-9,14-16H,2-7,10-12H2,1H3
InChIKeyDLNMXOCXTAOFJH-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds8

About 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate

7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate (PubChem CID 59748148) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate.

Molecular Properties

Compound Name7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
PubChem CID59748148
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
SMILESCC(=O)OCCCCCCCC1CC2C=CC1C2
InChIInChI=1S/C16H26O2/c1-13(17)18-10-6-4-2-3-5-7-15-11-14-8-9-16(15)12-14/h8-9,14-16H,2-7,10-12H2,1H3
InChIKeyDLNMXOCXTAOFJH-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032
5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
cesium 10-(2-bicyclo[2.2.1]hept-5-enyl)decanoate
CID 140796846
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
8-(2-bicyclo[2.2.1]hept-5-enyl)octanal
CID 59748238
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
CID 66601563
(4-ethyl-4-hydroxyhexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 22179004

Frequently Asked Questions

What is the IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate?
The IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate (CID 59748148) is 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate.
What is the SMILES notation for 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate?
The canonical SMILES for 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate is CC(=O)OCCCCCCCC1CC2C=CC1C2.
What is the InChIKey of 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate?
The InChIKey is DLNMXOCXTAOFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(17)18-10-6-4-2-3-5-7-15-11-14-8-9-16(15)12-14/h8-9,14-16H,2-7,10-12H2,1H3.
What are the key properties of 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate?
7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate is sourced from PubChem (CID 59748148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).