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

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

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Related Compounds

3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one
CID 123803776
2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
CID 14635025
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
CID 23338010
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759919
methyl (6R)-2,6-dimethyl-6-propan-2-ylcyclohexene-1-carboxylate
CID 101374950
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
(4-ethylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759356
[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate
CID 6441874
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid
CID 173345906

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).