4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate

C27H44O2 — CID 91288344

IUPAC4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC12CCC(C1)C1CC3CC4CC1C(C3)C4C2)C(C)(C)C
InChIInChI=1S/C27H44O2/c1-25(2,3)15-23(26(4,5)6)24(28)29-27-8-7-17(13-27)19-10-16-9-18-12-21(19)20(11-16)22(18)14-27/h16-23H,7-15H2,1-6H3
InChIKeyLDDZTIJXVCEHQC-UHFFFAOYSA-N
MW400.65 g/mol
LogP6.87
Rot. Bonds3

About 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate

4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 91288344) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID91288344
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC12CCC(C1)C1CC3CC4CC1C(C3)C4C2)C(C)(C)C
InChIInChI=1S/C27H44O2/c1-25(2,3)15-23(26(4,5)6)24(28)29-27-8-7-17(13-27)19-10-16-9-18-12-21(19)20(11-16)22(18)14-27/h16-23H,7-15H2,1-6H3
InChIKeyLDDZTIJXVCEHQC-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate (CID 91288344) is 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OC12CCC(C1)C1CC3CC4CC1C(C3)C4C2)C(C)(C)C.
What is the InChIKey of 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is LDDZTIJXVCEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-25(2,3)15-23(26(4,5)6)24(28)29-27-8-7-17(13-27)19-10-16-9-18-12-21(19)20(11-16)22(18)14-27/h16-23H,7-15H2,1-6H3.
What are the key properties of 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate?
4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 400.65 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 91288344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).