dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate

C24H40O6 — CID 21328861

IUPACdimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCCC(CC)C(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1
InChIInChI=1S/C24H40O6/c1-5-7-8-9-12-18(6-2)20(30-21-13-10-11-16-29-21)15-14-19-17-24(19,22(25)27-3)23(26)28-4/h14-15,18-21H,5-13,16-17H2,1-4H3/b15-14+
InChIKeyIJDAFCHFEYZMET-CCEZHUSRSA-N
MW424.58 g/mol
LogP4.80
Rot. Bonds13

About dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21328861) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21328861
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Namedimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCCC(CC)C(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1
InChIInChI=1S/C24H40O6/c1-5-7-8-9-12-18(6-2)20(30-21-13-10-11-16-29-21)15-14-19-17-24(19,22(25)27-3)23(26)28-4/h14-15,18-21H,5-13,16-17H2,1-4H3/b15-14+
InChIKeyIJDAFCHFEYZMET-CCEZHUSRSA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21328861) is dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCCCC(CC)C(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1.
What is the InChIKey of dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is IJDAFCHFEYZMET-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H40O6/c1-5-7-8-9-12-18(6-2)20(30-21-13-10-11-16-29-21)15-14-19-17-24(19,22(25)27-3)23(26)28-4/h14-15,18-21H,5-13,16-17H2,1-4H3/b15-14+.
What are the key properties of dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 424.58 g/mol, XLogP of 4.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21328861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).