bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene

C30H56O5-2 — CID 139594462

IUPACbis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene
SMILESC/C=C/O/C=C/C.CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/2C12H24O2.C6H10O/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-6-4-2/h2*2-11H2,1H3,(H,13,14);3-6H,1-2H3/p-2/b;;5-3+,6-4+
InChIKeyBYXSGOBFNHDZCV-VNSFXZCVSA-L
MW496.77 g/mol
LogP7.38
Rot. Bonds22

About bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene

bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene (PubChem CID 139594462) has the molecular formula C30H56O5-2 and a molecular weight of 496.77 g/mol. Its IUPAC name is bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene.

Molecular Properties

Compound Namebis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene
PubChem CID139594462
Molecular FormulaC30H56O5-2
Molecular Weight496.77 g/mol
Exact Mass496.41
IUPAC Namebis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene
SMILESC/C=C/O/C=C/C.CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/2C12H24O2.C6H10O/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-6-4-2/h2*2-11H2,1H3,(H,13,14);3-6H,1-2H3/p-2/b;;5-3+,6-4+
InChIKeyBYXSGOBFNHDZCV-VNSFXZCVSA-L
XLogP7.38
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
manganese(2+);bis(tricosanoate)
CID 100951425
decanoate;lanthanum(3+)
CID 21139452
tris(dodecanoate);neodymium(3+)
CID 15904715

Frequently Asked Questions

What is the IUPAC name of bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene?
The IUPAC name of bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene (CID 139594462) is bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene.
What is the SMILES notation for bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene?
The canonical SMILES for bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene is C/C=C/O/C=C/C.CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].
What is the InChIKey of bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene?
The InChIKey is BYXSGOBFNHDZCV-VNSFXZCVSA-L. The full InChI is InChI=1S/2C12H24O2.C6H10O/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-6-4-2/h2*2-11H2,1H3,(H,13,14);3-6H,1-2H3/p-2/b;;5-3+,6-4+.
What are the key properties of bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene?
bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene has a molecular weight of 496.77 g/mol, XLogP of 7.38, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecanoate);(E)-1-[(E)-prop-1-enoxy]prop-1-ene is sourced from PubChem (CID 139594462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).