ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate

C37H68O4 — CID 139821214

IUPACditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCC(C)OC(=O)C1CC=C(C)CC1C(=O)OC(C)CCCCCCCCCCCC
InChIInChI=1S/C37H68O4/c1-6-8-10-12-14-16-18-20-22-24-26-32(4)40-36(38)34-29-28-31(3)30-35(34)37(39)41-33(5)27-25-23-21-19-17-15-13-11-9-7-2/h28,32-35H,6-27,29-30H2,1-5H3
InChIKeyNIOOVSMXGJTVRM-UHFFFAOYSA-N
MW576.95 g/mol
LogP11.44
Rot. Bonds26

About ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate

ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 139821214) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID139821214
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Nameditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCC(C)OC(=O)C1CC=C(C)CC1C(=O)OC(C)CCCCCCCCCCCC
InChIInChI=1S/C37H68O4/c1-6-8-10-12-14-16-18-20-22-24-26-32(4)40-36(38)34-29-28-31(3)30-35(34)37(39)41-33(5)27-25-23-21-19-17-15-13-11-9-7-2/h28,32-35H,6-27,29-30H2,1-5H3
InChIKeyNIOOVSMXGJTVRM-UHFFFAOYSA-N
XLogP11.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 511.44
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

dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139780196
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 140544792
octan-2-yl 4-methylpyrrolidine-3-carboxylate
CID 63719523
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
CID 158946872
CID 158946872
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate
CID 139780194
octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 61301717
undecan-2-yl oxane-4-carboxylate
CID 177226416

Frequently Asked Questions

What is the IUPAC name of ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate (CID 139821214) is ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCC(C)OC(=O)C1CC=C(C)CC1C(=O)OC(C)CCCCCCCCCCCC.
What is the InChIKey of ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is NIOOVSMXGJTVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O4/c1-6-8-10-12-14-16-18-20-22-24-26-32(4)40-36(38)34-29-28-31(3)30-35(34)37(39)41-33(5)27-25-23-21-19-17-15-13-11-9-7-2/h28,32-35H,6-27,29-30H2,1-5H3.
What are the key properties of ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 576.95 g/mol, XLogP of 11.44, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 139821214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).