4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate

C23H38O7 — CID 153363323

IUPAC4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOC(C)(C)CCCCOC(C)(C)CC=C1COC(=O)O1
InChIInChI=1S/C23H38O7/c1-18(2)20(24)26-14-9-10-16-28-22(3,4)12-7-8-15-29-23(5,6)13-11-19-17-27-21(25)30-19/h11H,1,7-10,12-17H2,2-6H3
InChIKeyIUDPLYZCGJCZOG-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.09
Rot. Bonds15

About 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate

4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate (PubChem CID 153363323) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate
PubChem CID153363323
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOC(C)(C)CCCCOC(C)(C)CC=C1COC(=O)O1
InChIInChI=1S/C23H38O7/c1-18(2)20(24)26-14-9-10-16-28-22(3,4)12-7-8-15-29-23(5,6)13-11-19-17-27-21(25)30-19/h11H,1,7-10,12-17H2,2-6H3
InChIKeyIUDPLYZCGJCZOG-UHFFFAOYSA-N
XLogP5.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate?
The IUPAC name of 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate (CID 153363323) is 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOC(C)(C)CCCCOC(C)(C)CC=C1COC(=O)O1.
What is the InChIKey of 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate?
The InChIKey is IUDPLYZCGJCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O7/c1-18(2)20(24)26-14-9-10-16-28-22(3,4)12-7-8-15-29-23(5,6)13-11-19-17-27-21(25)30-19/h11H,1,7-10,12-17H2,2-6H3.
What are the key properties of 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate?
4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate has a molecular weight of 426.55 g/mol, XLogP of 5.09, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-[2-methyl-4-(2-oxo-1,3-dioxolan-4-ylidene)butan-2-yl]oxyhexan-2-yl]oxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 153363323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).