1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate

C28H42O4 — CID 21335950

IUPAC1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C28H42O4/c1-6-28(4,13-27(2,3)25(29)31-5)26(30)32-20-11-16-10-17(20)24-19-12-18(23(16)24)21-14-7-8-15(9-14)22(19)21/h14-24H,6-13H2,1-5H3
InChIKeyHKEKPOLUHCBTHL-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.49
Rot. Bonds6

About 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 21335950) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID21335950
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C28H42O4/c1-6-28(4,13-27(2,3)25(29)31-5)26(30)32-20-11-16-10-17(20)24-19-12-18(23(16)24)21-14-7-8-15(9-14)22(19)21/h14-24H,6-13H2,1-5H3
InChIKeyHKEKPOLUHCBTHL-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate (CID 21335950) is 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21.
What is the InChIKey of 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is HKEKPOLUHCBTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-6-28(4,13-27(2,3)25(29)31-5)26(30)32-20-11-16-10-17(20)24-19-12-18(23(16)24)21-14-7-8-15(9-14)22(19)21/h14-24H,6-13H2,1-5H3.
What are the key properties of 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 442.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 21335950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).