1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate

C30H48O6 — CID 20591743

IUPAC1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCC1(OC(=O)C(C)(CC)CC(C)(C)C(=O)OC2(C)CCOC(=O)C2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H48O6/c1-7-9-10-30(22-14-20-13-21(16-22)17-23(30)15-20)36-26(33)28(5,8-2)19-27(3,4)25(32)35-29(6)11-12-34-24(31)18-29/h20-23H,7-19H2,1-6H3
InChIKeyPTGMYRQUSCBFMC-UHFFFAOYSA-N
MW504.71 g/mol
LogP6.39
Rot. Bonds10

About 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20591743) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID20591743
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCC1(OC(=O)C(C)(CC)CC(C)(C)C(=O)OC2(C)CCOC(=O)C2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H48O6/c1-7-9-10-30(22-14-20-13-21(16-22)17-23(30)15-20)36-26(33)28(5,8-2)19-27(3,4)25(32)35-29(6)11-12-34-24(31)18-29/h20-23H,7-19H2,1-6H3
InChIKeyPTGMYRQUSCBFMC-UHFFFAOYSA-N
XLogP6.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 20591743) is 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate is CCCCC1(OC(=O)C(C)(CC)CC(C)(C)C(=O)OC2(C)CCOC(=O)C2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is PTGMYRQUSCBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-7-9-10-30(22-14-20-13-21(16-22)17-23(30)15-20)36-26(33)28(5,8-2)19-27(3,4)25(32)35-29(6)11-12-34-24(31)18-29/h20-23H,7-19H2,1-6H3.
What are the key properties of 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 504.71 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20591743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).