2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate

C16H26O2 — CID 19905092

IUPAC2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC2=CCC1C2
InChIInChI=1S/C16H26O2/c1-3-5-6-12(4-2)11-18-16(17)15-10-13-7-8-14(15)9-13/h7,12,14-15H,3-6,8-11H2,1-2H3
InChIKeyIJBNTTDEWHGADD-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds7

About 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate

2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate (PubChem CID 19905092) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate
PubChem CID19905092
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC2=CCC1C2
InChIInChI=1S/C16H26O2/c1-3-5-6-12(4-2)11-18-16(17)15-10-13-7-8-14(15)9-13/h7,12,14-15H,3-6,8-11H2,1-2H3
InChIKeyIJBNTTDEWHGADD-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Citronellyl dodecanoate
CID 21263168
Chaulmoogric acid ethyl ester
CID 23615635
Citronellyl decanoate
CID 57353225
Ethylhexyl Oleate
CID 6438028
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
The IUPAC name of 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate (CID 19905092) is 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
The canonical SMILES for 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate is CCCCC(CC)COC(=O)C1CC2=CCC1C2.
What is the InChIKey of 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
The InChIKey is IJBNTTDEWHGADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-6-12(4-2)11-18-16(17)15-10-13-7-8-14(15)9-13/h7,12,14-15H,3-6,8-11H2,1-2H3.
What are the key properties of 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate?
2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl bicyclo[2.2.1]hept-4-ene-2-carboxylate is sourced from PubChem (CID 19905092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).