2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate

C27H42O4 — CID 130281443

IUPAC2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
SMILESCC(C)(C)CC(C)(C)OC(=O)c1ccc2c(c1)CCC(C(=O)OC(C)(C)C(C)(C)C)C2
InChIInChI=1S/C27H42O4/c1-24(2,3)17-26(7,8)30-22(28)20-13-11-19-16-21(14-12-18(19)15-20)23(29)31-27(9,10)25(4,5)6/h11,13,15,21H,12,14,16-17H2,1-10H3
InChIKeyPDPDZXZYEQDGDT-UHFFFAOYSA-N
MW430.63 g/mol
LogP6.53
Rot. Bonds5

About 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate

2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate (PubChem CID 130281443) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
PubChem CID130281443
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
SMILESCC(C)(C)CC(C)(C)OC(=O)c1ccc2c(c1)CCC(C(=O)OC(C)(C)C(C)(C)C)C2
InChIInChI=1S/C27H42O4/c1-24(2,3)17-26(7,8)30-22(28)20-13-11-19-16-21(14-12-18(19)15-20)23(29)31-27(9,10)25(4,5)6/h11,13,15,21H,12,14,16-17H2,1-10H3
InChIKeyPDPDZXZYEQDGDT-UHFFFAOYSA-N
XLogP6.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
The IUPAC name of 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate (CID 130281443) is 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
The canonical SMILES for 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate is CC(C)(C)CC(C)(C)OC(=O)c1ccc2c(c1)CCC(C(=O)OC(C)(C)C(C)(C)C)C2.
What is the InChIKey of 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
The InChIKey is PDPDZXZYEQDGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4/c1-24(2,3)17-26(7,8)30-22(28)20-13-11-19-16-21(14-12-18(19)15-20)23(29)31-27(9,10)25(4,5)6/h11,13,15,21H,12,14,16-17H2,1-10H3.
What are the key properties of 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate has a molecular weight of 430.63 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,3,3-trimethylbutan-2-yl) 6-O-(2,4,4-trimethylpentan-2-yl) 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate is sourced from PubChem (CID 130281443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).