dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate

C24H42O4 — CID 69473549

IUPACdioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCC(C)OC(=O)C1CC=CCC1C(=O)OC(C)CCCCCC
InChIInChI=1S/C24H42O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,19-22H,5-12,15-18H2,1-4H3
InChIKeyROEGICWKAHVNNU-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.37
Rot. Bonds14

About dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate

dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69473549) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69473549
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namedioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCC(C)OC(=O)C1CC=CCC1C(=O)OC(C)CCCCCC
InChIInChI=1S/C24H42O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,19-22H,5-12,15-18H2,1-4H3
InChIKeyROEGICWKAHVNNU-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139821214
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
octan-2-yl 4-methylpyrrolidine-3-carboxylate
CID 63719523
CID 158946872
CID 158946872
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 3-methylcyclohexane-1,2-dicarboxylate
CID 139780194
6-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712208
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373

Frequently Asked Questions

What is the IUPAC name of dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate (CID 69473549) is dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCC(C)OC(=O)C1CC=CCC1C(=O)OC(C)CCCCCC.
What is the InChIKey of dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ROEGICWKAHVNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,19-22H,5-12,15-18H2,1-4H3.
What are the key properties of dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate?
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 394.60 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69473549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).