bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate

C23H40O4 — CID 139780196

IUPACbis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCC(C)COC(=O)C1CC=C(C)CC1C(=O)OCC(C)CCCC
InChIInChI=1S/C23H40O4/c1-6-8-10-18(4)15-26-22(24)20-13-12-17(3)14-21(20)23(25)27-16-19(5)11-9-7-2/h12,18-21H,6-11,13-16H2,1-5H3
InChIKeyMXSXTMZGXRGGCN-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.70
Rot. Bonds12

About bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate

bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 139780196) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID139780196
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namebis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCC(C)COC(=O)C1CC=C(C)CC1C(=O)OCC(C)CCCC
InChIInChI=1S/C23H40O4/c1-6-8-10-18(4)15-26-22(24)20-13-12-17(3)14-21(20)23(25)27-16-19(5)11-9-7-2/h12,18-21H,6-11,13-16H2,1-5H3
InChIKeyMXSXTMZGXRGGCN-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139821214
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 140544792
2-methylhexyl propanoate
CID 14933483
ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
CID 164669727
diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 139365035
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549

Frequently Asked Questions

What is the IUPAC name of bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate (CID 139780196) is bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate is CCCCC(C)COC(=O)C1CC=C(C)CC1C(=O)OCC(C)CCCC.
What is the InChIKey of bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is MXSXTMZGXRGGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-6-8-10-18(4)15-26-22(24)20-13-12-17(3)14-21(20)23(25)27-16-19(5)11-9-7-2/h12,18-21H,6-11,13-16H2,1-5H3.
What are the key properties of bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 380.57 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 139780196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).