heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C26H46O2 — CID 59913011

IUPACheptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1C2C=CC(C2)C1C
InChIInChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(27)25-22(2)23-18-19-24(25)21-23/h18-19,22-25H,3-17,20-21H2,1-2H3
InChIKeyATSNECOAFLWINW-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.86
Rot. Bonds17

About heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59913011) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameheptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59913011
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Nameheptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1C2C=CC(C2)C1C
InChIInChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(27)25-22(2)23-18-19-24(25)21-23/h18-19,22-25H,3-17,20-21H2,1-2H3
InChIKeyATSNECOAFLWINW-UHFFFAOYSA-N
XLogP7.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.86
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

4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124924299
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520
dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142727753
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215
bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 171777457
3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 150388927
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012007
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531

Frequently Asked Questions

What is the IUPAC name of heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59913011) is heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCCCCCCCCCCCCOC(=O)C1C2C=CC(C2)C1C.
What is the InChIKey of heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ATSNECOAFLWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(27)25-22(2)23-18-19-24(25)21-23/h18-19,22-25H,3-17,20-21H2,1-2H3.
What are the key properties of heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 390.65 g/mol, XLogP of 7.86, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59913011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).