methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate

C25H46O6 — CID 18980673

IUPACmethyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate
SMILESCCCCCC1OC(C)(C)OC1CC1OC(C)(C)OC1CCCCCCCC(=O)OC
InChIInChI=1S/C25H46O6/c1-7-8-12-15-19-21(30-24(2,3)28-19)18-22-20(29-25(4,5)31-22)16-13-10-9-11-14-17-23(26)27-6/h19-22H,7-18H2,1-6H3
InChIKeyLVRNWHZWAGZUSD-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.90
Rot. Bonds14

About methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate

methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate (PubChem CID 18980673) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate
PubChem CID18980673
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Namemethyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate
SMILESCCCCCC1OC(C)(C)OC1CC1OC(C)(C)OC1CCCCCCCC(=O)OC
InChIInChI=1S/C25H46O6/c1-7-8-12-15-19-21(30-24(2,3)28-19)18-22-20(29-25(4,5)31-22)16-13-10-9-11-14-17-23(26)27-6/h19-22H,7-18H2,1-6H3
InChIKeyLVRNWHZWAGZUSD-UHFFFAOYSA-N
XLogP5.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate?
The IUPAC name of methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate (CID 18980673) is methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate.
What is the SMILES notation for methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate?
The canonical SMILES for methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate is CCCCCC1OC(C)(C)OC1CC1OC(C)(C)OC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate?
The InChIKey is LVRNWHZWAGZUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-7-8-12-15-19-21(30-24(2,3)28-19)18-22-20(29-25(4,5)31-22)16-13-10-9-11-14-17-23(26)27-6/h19-22H,7-18H2,1-6H3.
What are the key properties of methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate?
methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate has a molecular weight of 442.64 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-[(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]octanoate is sourced from PubChem (CID 18980673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).