bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate

C23H38O4 — CID 171777555

IUPACbis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCCCCCOC(=O)C(CC=C)(CCC)C(=O)OCCCCCC=C
InChIInChI=1S/C23H38O4/c1-5-9-11-13-15-19-26-21(24)23(17-7-3,18-8-4)22(25)27-20-16-14-12-10-6-2/h5-7H,1-3,8-20H2,4H3
InChIKeyFGLMDXRQGYGVCB-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.93
Rot. Bonds18

About bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate

bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777555) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777555
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namebis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCCCCCOC(=O)C(CC=C)(CCC)C(=O)OCCCCCC=C
InChIInChI=1S/C23H38O4/c1-5-9-11-13-15-19-26-21(24)23(17-7-3,18-8-4)22(25)27-20-16-14-12-10-6-2/h5-7H,1-3,8-20H2,4H3
InChIKeyFGLMDXRQGYGVCB-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777555) is bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCCCCCOC(=O)C(CC=C)(CCC)C(=O)OCCCCCC=C.
What is the InChIKey of bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is FGLMDXRQGYGVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-9-11-13-15-19-26-21(24)23(17-7-3,18-8-4)22(25)27-20-16-14-12-10-6-2/h5-7H,1-3,8-20H2,4H3.
What are the key properties of bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 378.55 g/mol, XLogP of 5.93, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hept-6-enyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).