bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate

C30H46O6 — CID 91469127

IUPACbis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate
SMILESCC1=C(C(=O)CC(C)OC(=O)CCC(=O)OC(C)CC(=O)C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C30H46O6/c1-19-11-9-15-29(5,6)27(19)23(31)17-21(3)35-25(33)13-14-26(34)36-22(4)18-24(32)28-20(2)12-10-16-30(28,7)8/h21-22H,9-18H2,1-8H3
InChIKeyXLVNFNJCYOUCCW-UHFFFAOYSA-N
MW502.69 g/mol
LogP6.60
Rot. Bonds11

About bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate

bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate (PubChem CID 91469127) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate.

Molecular Properties

Compound Namebis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate
PubChem CID91469127
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Namebis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate
SMILESCC1=C(C(=O)CC(C)OC(=O)CCC(=O)OC(C)CC(=O)C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C30H46O6/c1-19-11-9-15-29(5,6)27(19)23(31)17-21(3)35-25(33)13-14-26(34)36-22(4)18-24(32)28-20(2)12-10-16-30(28,7)8/h21-22H,9-18H2,1-8H3
InChIKeyXLVNFNJCYOUCCW-UHFFFAOYSA-N
XLogP6.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate?
The IUPAC name of bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate (CID 91469127) is bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate.
What is the SMILES notation for bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate?
The canonical SMILES for bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate is CC1=C(C(=O)CC(C)OC(=O)CCC(=O)OC(C)CC(=O)C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate?
The InChIKey is XLVNFNJCYOUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-19-11-9-15-29(5,6)27(19)23(31)17-21(3)35-25(33)13-14-26(34)36-22(4)18-24(32)28-20(2)12-10-16-30(28,7)8/h21-22H,9-18H2,1-8H3.
What are the key properties of bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate?
bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate has a molecular weight of 502.69 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate is sourced from PubChem (CID 91469127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).