2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate

C24H40O4 — CID 156581460

IUPAC2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate
SMILESC/C=C(\CCCC)COC(=O)C1CCCCC1C(=O)O/C=C(\CC)CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h7,18,21-22H,5-6,8-17H2,1-4H3/b19-7+,20-18+
InChIKeyRUBQNMFXQVMNMM-RSTVAJNISA-N
MW392.58 g/mol
LogP6.50
Rot. Bonds12

About 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate

2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate (PubChem CID 156581460) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate
PubChem CID156581460
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate
SMILESC/C=C(\CCCC)COC(=O)C1CCCCC1C(=O)O/C=C(\CC)CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h7,18,21-22H,5-6,8-17H2,1-4H3/b19-7+,20-18+
InChIKeyRUBQNMFXQVMNMM-RSTVAJNISA-N
XLogP6.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate (CID 156581460) is 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate is C/C=C(\CCCC)COC(=O)C1CCCCC1C(=O)O/C=C(\CC)CCCC.
What is the InChIKey of 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is RUBQNMFXQVMNMM-RSTVAJNISA-N. The full InChI is InChI=1S/C24H40O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h7,18,21-22H,5-6,8-17H2,1-4H3/b19-7+,20-18+.
What are the key properties of 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate?
2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(E)-2-ethylhex-1-enyl] 1-O-[(2E)-2-ethylidenehexyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 156581460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).