3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C22H32O6 — CID 174711302

IUPAC3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESC=CC(=O)OC12C=CC(C(C(=O)OCC)C1C(=O)OCCCCCC)C2(C)C
InChIInChI=1S/C22H32O6/c1-6-9-10-11-14-27-20(25)18-17(19(24)26-8-3)15-12-13-22(18,21(15,4)5)28-16(23)7-2/h7,12-13,15,17-18H,2,6,8-11,14H2,1,3-5H3
InChIKeyRZPBMQZZEUDXJE-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.60
Rot. Bonds10

About 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 174711302) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID174711302
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESC=CC(=O)OC12C=CC(C(C(=O)OCC)C1C(=O)OCCCCCC)C2(C)C
InChIInChI=1S/C22H32O6/c1-6-9-10-11-14-27-20(25)18-17(19(24)26-8-3)15-12-13-22(18,21(15,4)5)28-16(23)7-2/h7,12-13,15,17-18H,2,6,8-11,14H2,1,3-5H3
InChIKeyRZPBMQZZEUDXJE-UHFFFAOYSA-N
XLogP3.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
pentyl prop-2-enoate;prop-2-enamide
CID 175210545
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
fluoro prop-2-enoate;octadecyl prop-2-enoate
CID 175543599

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 174711302) is 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is C=CC(=O)OC12C=CC(C(C(=O)OCC)C1C(=O)OCCCCCC)C2(C)C.
What is the InChIKey of 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is RZPBMQZZEUDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-6-9-10-11-14-27-20(25)18-17(19(24)26-8-3)15-12-13-22(18,21(15,4)5)28-16(23)7-2/h7,12-13,15,17-18H,2,6,8-11,14H2,1,3-5H3.
What are the key properties of 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 174711302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).