(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate

C38H60O4 — CID 139807411

IUPAC(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC2C(CCC(=O)OC3CCC(C(C)(C)C)CC3)C3CC2C2C4C=CC(C4)C32)CC1
InChIInChI=1S/C38H60O4/c1-37(2,3)25-9-13-27(14-10-25)41-33(39)19-17-29-30(32-22-31(29)35-23-7-8-24(21-23)36(32)35)18-20-34(40)42-28-15-11-26(12-16-28)38(4,5)6/h7-8,23-32,35-36H,9-22H2,1-6H3
InChIKeyUDBSQVSJKHGTNW-UHFFFAOYSA-N
MW580.89 g/mol
LogP9.16
Rot. Bonds8

About (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate

(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate (PubChem CID 139807411) has the molecular formula C38H60O4 and a molecular weight of 580.89 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate
PubChem CID139807411
Molecular FormulaC38H60O4
Molecular Weight580.89 g/mol
Exact Mass580.45
IUPAC Name(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC2C(CCC(=O)OC3CCC(C(C)(C)C)CC3)C3CC2C2C4C=CC(C4)C32)CC1
InChIInChI=1S/C38H60O4/c1-37(2,3)25-9-13-27(14-10-25)41-33(39)19-17-29-30(32-22-31(29)35-23-7-8-24(21-23)36(32)35)18-20-34(40)42-28-15-11-26(12-16-28)38(4,5)6/h7-8,23-32,35-36H,9-22H2,1-6H3
InChIKeyUDBSQVSJKHGTNW-UHFFFAOYSA-N
XLogP9.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 59.16
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'}

Analyze (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate with MolForge

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Related Compounds

cyclopropyl 3-cyclopropylpropanoate
CID 175261469
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
CID 7226930
(3-tert-butylcyclopentyl) 2-aminoacetate
CID 58780775
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
cyclopentyl 3-cyclopentylpropanoate
CID 534685
(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
CID 3908689
CID 172766760
CID 172766760
(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
CID 60582378
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
2-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl acetate
CID 59748123

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate (CID 139807411) is (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate is CC(C)(C)C1CCC(OC(=O)CCC2C(CCC(=O)OC3CCC(C(C)(C)C)CC3)C3CC2C2C4C=CC(C4)C32)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate?
The InChIKey is UDBSQVSJKHGTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O4/c1-37(2,3)25-9-13-27(14-10-25)41-33(39)19-17-29-30(32-22-31(29)35-23-7-8-24(21-23)36(32)35)18-20-34(40)42-28-15-11-26(12-16-28)38(4,5)6/h7-8,23-32,35-36H,9-22H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate?
(4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate has a molecular weight of 580.89 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-[5-[3-(4-tert-butylcyclohexyl)oxy-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanoate is sourced from PubChem (CID 139807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).