dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate

C21H38O4 — CID 144537537

IUPACdimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCCC(C)CCCC(C)C)CC[C@H]1C(=O)OC
InChIInChI=1S/C21H38O4/c1-15(2)8-6-9-16(3)10-7-11-17-12-13-18(20(22)24-4)19(14-17)21(23)25-5/h15-19H,6-14H2,1-5H3/t16?,17?,18-,19?/m1/s1
InChIKeyVAUWHNHFSWOLLK-YKPIGIGISA-N
MW354.53 g/mol
LogP5.00
Rot. Bonds10

About dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate

dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate (PubChem CID 144537537) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
PubChem CID144537537
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namedimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCCC(C)CCCC(C)C)CC[C@H]1C(=O)OC
InChIInChI=1S/C21H38O4/c1-15(2)8-6-9-16(3)10-7-11-17-12-13-18(20(22)24-4)19(14-17)21(23)25-5/h15-19H,6-14H2,1-5H3/t16?,17?,18-,19?/m1/s1
InChIKeyVAUWHNHFSWOLLK-YKPIGIGISA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 71015515
dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 71042142
4-(4,8-dimethylnonyl)-1-N-methylidenecyclohexane-1,2-dicarboxamide
CID 123266037
bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate
CID 71042372
dimethyl 4-ethylcyclohexane-1,2-dicarboxylate
CID 123726982
6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 71042337
dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 71014506
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
CID 169000947
2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[4-(4,8-dimethylnonyl)-2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methoxyethyl]cyclohexyl]-2-methoxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 88925489
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate
CID 123762820
4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol
CID 123259040

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate (CID 144537537) is dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate is COC(=O)C1CC(CCCC(C)CCCC(C)C)CC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The InChIKey is VAUWHNHFSWOLLK-YKPIGIGISA-N. The full InChI is InChI=1S/C21H38O4/c1-15(2)8-6-9-16(3)10-7-11-17-12-13-18(20(22)24-4)19(14-17)21(23)25-5/h15-19H,6-14H2,1-5H3/t16?,17?,18-,19?/m1/s1.
What are the key properties of dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 144537537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).