dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate

C18H32O4 — CID 101071266

IUPACdimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
SMILESCOC(=O)[C@@H](C[C@@H](C(=O)OC)C1CCCCC1)CC(C)(C)C
InChIInChI=1S/C18H32O4/c1-18(2,3)12-14(16(19)21-4)11-15(17(20)22-5)13-9-7-6-8-10-13/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyDCGPTOSVPYJANJ-LSDHHAIUSA-N
MW312.45 g/mol
LogP3.97
Rot. Bonds6

About dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate

dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate (PubChem CID 101071266) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
PubChem CID101071266
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
SMILESCOC(=O)[C@@H](C[C@@H](C(=O)OC)C1CCCCC1)CC(C)(C)C
InChIInChI=1S/C18H32O4/c1-18(2,3)12-14(16(19)21-4)11-15(17(20)22-5)13-9-7-6-8-10-13/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyDCGPTOSVPYJANJ-LSDHHAIUSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate (CID 101071266) is dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate is COC(=O)[C@@H](C[C@@H](C(=O)OC)C1CCCCC1)CC(C)(C)C.
What is the InChIKey of dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate?
The InChIKey is DCGPTOSVPYJANJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H32O4/c1-18(2,3)12-14(16(19)21-4)11-15(17(20)22-5)13-9-7-6-8-10-13/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate?
dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate is sourced from PubChem (CID 101071266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).