(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

C23H36O3 — CID 23517409

IUPAC(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCCC(C)(O)CCCCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C23H36O3/c1-3-23(2,25)10-4-5-11-26-20(24)9-8-15-12-18-14-19(15)22-17-7-6-16(13-17)21(18)22/h6-7,15-19,21-22,25H,3-5,8-14H2,1-2H3
InChIKeyCEIGBHFWEMAXKB-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.74
Rot. Bonds9

About (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (PubChem CID 23517409) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.

Molecular Properties

Compound Name(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
PubChem CID23517409
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCCC(C)(O)CCCCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C23H36O3/c1-3-23(2,25)10-4-5-11-26-20(24)9-8-15-12-18-14-19(15)22-17-7-6-16(13-17)21(18)22/h6-7,15-19,21-22,25H,3-5,8-14H2,1-2H3
InChIKeyCEIGBHFWEMAXKB-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807389
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328
(4-ethyl-4-hydroxyhexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 22179004
(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22179006
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 158001966
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 160579123

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The IUPAC name of (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (CID 23517409) is (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.
What is the SMILES notation for (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The canonical SMILES for (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is CCC(C)(O)CCCCOC(=O)CCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The InChIKey is CEIGBHFWEMAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-3-23(2,25)10-4-5-11-26-20(24)9-8-15-12-18-14-19(15)22-17-7-6-16(13-17)21(18)22/h6-7,15-19,21-22,25H,3-5,8-14H2,1-2H3.
What are the key properties of (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate has a molecular weight of 360.54 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is sourced from PubChem (CID 23517409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).