[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H32O4 — CID 172734966

IUPAC[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2CC3C=CC2C3)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H32O4/c1-2-24(11-17-10-19(24)22-16-6-5-15(9-16)21(17)22)28-20(25)12-27-23(26)18-8-13-3-4-14(18)7-13/h3-4,13-19,21-22H,2,5-12H2,1H3
InChIKeyIHPWIRNFEMSYOJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.14
Rot. Bonds5

About [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172734966) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172734966
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2CC3C=CC2C3)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H32O4/c1-2-24(11-17-10-19(24)22-16-6-5-15(9-16)21(17)22)28-20(25)12-27-23(26)18-8-13-3-4-14(18)7-13/h3-4,13-19,21-22H,2,5-12H2,1H3
InChIKeyIHPWIRNFEMSYOJ-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 91079491
(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
CID 135271641
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
CID 158217531
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
4-ethoxy-4-ethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 90005074
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate
CID 159929379
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172734966) is [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)COC(=O)C2CC3C=CC2C3)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IHPWIRNFEMSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-2-24(11-17-10-19(24)22-16-6-5-15(9-16)21(17)22)28-20(25)12-27-23(26)18-8-13-3-4-14(18)7-13/h3-4,13-19,21-22H,2,5-12H2,1H3.
What are the key properties of [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172734966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).