bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate

C23H42O4 — CID 146494217

IUPACbis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate
SMILESCC(C)CCC1CCCCC1C(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C23H42O4/c1-16(2)11-12-19-9-7-8-10-20(19)21(23(25)27-15-18(5)6)13-22(24)26-14-17(3)4/h16-21H,7-15H2,1-6H3
InChIKeyMLUAJDAYXIWISR-UHFFFAOYSA-N
MW382.59 g/mol
LogP5.63
Rot. Bonds11

About bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate

bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate (PubChem CID 146494217) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate
PubChem CID146494217
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namebis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate
SMILESCC(C)CCC1CCCCC1C(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C23H42O4/c1-16(2)11-12-19-9-7-8-10-20(19)21(23(25)27-15-18(5)6)13-22(24)26-14-17(3)4/h16-21H,7-15H2,1-6H3
InChIKeyMLUAJDAYXIWISR-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
CID 134175982
[2-(aminomethyl)cyclohexyl]methyl 2-methylpropyl carbonate
CID 79338390
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
bis(6-methylheptyl) 2-cyclopentylbutanedioate
CID 174958515
bis(6-methylheptyl) 2-cyclohexylbutanedioate
CID 174469557
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
ethyl 2-(2-propan-2-ylcyclohexyl)acetate
CID 58689217
1-(3-methylbutyl)-2-(2-methylpropyl)cyclohexane
CID 59745597
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
1-[2-(2-methylpropoxy)-2-oxoethyl]piperidine-2-carboxylic acid
CID 82223992

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate?
The IUPAC name of bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate (CID 146494217) is bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate is CC(C)CCC1CCCCC1C(CC(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate?
The InChIKey is MLUAJDAYXIWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-16(2)11-12-19-9-7-8-10-20(19)21(23(25)27-15-18(5)6)13-22(24)26-14-17(3)4/h16-21H,7-15H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate?
bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate has a molecular weight of 382.59 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-[2-(3-methylbutyl)cyclohexyl]butanedioate is sourced from PubChem (CID 146494217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).