bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate

C26H46O4 — CID 141067739

IUPACbis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
SMILESCC(C)C1CCC(C)(OC(=O)CC(C)(C)C(=O)OC2(C)CCC(C(C)C)CC2)CC1
InChIInChI=1S/C26H46O4/c1-18(2)20-9-13-25(7,14-10-20)29-22(27)17-24(5,6)23(28)30-26(8)15-11-21(12-16-26)19(3)4/h18-21H,9-17H2,1-8H3
InChIKeyNIMCRVCNKGFLJF-UHFFFAOYSA-N
MW422.65 g/mol
LogP6.70
Rot. Bonds7

About bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate

bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate (PubChem CID 141067739) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate.

Molecular Properties

Compound Namebis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
PubChem CID141067739
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
SMILESCC(C)C1CCC(C)(OC(=O)CC(C)(C)C(=O)OC2(C)CCC(C(C)C)CC2)CC1
InChIInChI=1S/C26H46O4/c1-18(2)20-9-13-25(7,14-10-20)29-22(27)17-24(5,6)23(28)30-26(8)15-11-21(12-16-26)19(3)4/h18-21H,9-17H2,1-8H3
InChIKeyNIMCRVCNKGFLJF-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
CID 86647225
(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20979558
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024
2-hydroxyethyl (1-methyl-4-propan-2-ylcyclohexyl) carbonate
CID 138488184
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
CID 158287859
tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 154107750
(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329471
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
CID 144560123
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate?
The IUPAC name of bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate (CID 141067739) is bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate.
What is the SMILES notation for bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate?
The canonical SMILES for bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate is CC(C)C1CCC(C)(OC(=O)CC(C)(C)C(=O)OC2(C)CCC(C(C)C)CC2)CC1.
What is the InChIKey of bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate?
The InChIKey is NIMCRVCNKGFLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-18(2)20-9-13-25(7,14-10-20)29-22(27)17-24(5,6)23(28)30-26(8)15-11-21(12-16-26)19(3)4/h18-21H,9-17H2,1-8H3.
What are the key properties of bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate?
bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate has a molecular weight of 422.65 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate is sourced from PubChem (CID 141067739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).