[4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C26H40O4 — CID 21344459

IUPAC[4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1C=CCCC1C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C26H40O4/c1-8-18-11-9-10-12-20(18)22(27)29-25(4,5)24(2,3)26(6,7)30-23(28)21-16-17-13-14-19(21)15-17/h9,11,13-14,17-21H,8,10,12,15-16H2,1-7H3
InChIKeyBURNCKNVPYVASR-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.86
Rot. Bonds7

About [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21344459) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21344459
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1C=CCCC1C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C26H40O4/c1-8-18-11-9-10-12-20(18)22(27)29-25(4,5)24(2,3)26(6,7)30-23(28)21-16-17-13-14-19(21)15-17/h9,11,13-14,17-21H,8,10,12,15-16H2,1-7H3
InChIKeyBURNCKNVPYVASR-UHFFFAOYSA-N
XLogP5.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21344459) is [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1C=CCCC1C(=O)OC(C)(C)C(C)(C)C(C)(C)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BURNCKNVPYVASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-8-18-11-9-10-12-20(18)22(27)29-25(4,5)24(2,3)26(6,7)30-23(28)21-16-17-13-14-19(21)15-17/h9,11,13-14,17-21H,8,10,12,15-16H2,1-7H3.
What are the key properties of [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 416.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylcyclohex-3-ene-1-carbonyl)oxy-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21344459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).