2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate

C26H46O4 — CID 152705261

IUPAC2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCC=CC1C(=O)OCC(C)C
InChIInChI=1S/C26H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-29-25(27)23-18-15-16-19-24(23)26(28)30-21-22(2)3/h16,19,22-24H,4-15,17-18,20-21H2,1-3H3
InChIKeyZSKXFCCDHDSCGM-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.01
Rot. Bonds17

About 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 152705261) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
PubChem CID152705261
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCC=CC1C(=O)OCC(C)C
InChIInChI=1S/C26H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-29-25(27)23-18-15-16-19-24(23)26(28)30-21-22(2)3/h16,19,22-24H,4-15,17-18,20-21H2,1-3H3
InChIKeyZSKXFCCDHDSCGM-UHFFFAOYSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.01
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

didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
CID 101305804
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
bis[(E)-oct-1-enyl] cyclohex-3-ene-1,2-dicarboxylate
CID 101305832

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate (CID 152705261) is 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)C1CCC=CC1C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is ZSKXFCCDHDSCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-29-25(27)23-18-15-16-19-24(23)26(28)30-21-22(2)3/h16,19,22-24H,4-15,17-18,20-21H2,1-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 422.65 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 152705261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).