(E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one

C24H44O4 — CID 57398831

IUPAC(E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one
SMILESCCCCCCCCCCCCC(=O)/C=C/CCCOC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-14-17-22(25)18-15-13-16-19-26-20-23-21-27-24(2,3)28-23/h15,18,23H,4-14,16-17,19-21H2,1-3H3/b18-15+/t23-/m1/s1
InChIKeyUKVVTMLLNFROQM-KEWFZMHCSA-N
MW396.61 g/mol
LogP6.37
Rot. Bonds18

About (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one

(E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one (PubChem CID 57398831) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one.

Molecular Properties

Compound Name(E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one
PubChem CID57398831
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one
SMILESCCCCCCCCCCCCC(=O)/C=C/CCCOC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-14-17-22(25)18-15-13-16-19-26-20-23-21-27-24(2,3)28-23/h15,18,23H,4-14,16-17,19-21H2,1-3H3/b18-15+/t23-/m1/s1
InChIKeyUKVVTMLLNFROQM-KEWFZMHCSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one?
The IUPAC name of (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one (CID 57398831) is (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one.
What is the SMILES notation for (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one?
The canonical SMILES for (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one is CCCCCCCCCCCCC(=O)/C=C/CCCOC[C@@H]1COC(C)(C)O1.
What is the InChIKey of (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one?
The InChIKey is UKVVTMLLNFROQM-KEWFZMHCSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-14-17-22(25)18-15-13-16-19-26-20-23-21-27-24(2,3)28-23/h15,18,23H,4-14,16-17,19-21H2,1-3H3/b18-15+/t23-/m1/s1.
What are the key properties of (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one?
(E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one has a molecular weight of 396.61 g/mol, XLogP of 6.37, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadec-4-en-6-one is sourced from PubChem (CID 57398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).