4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol

C23H48O6 — CID 143902446

IUPAC4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol
SMILESCCCCCCC1(C)OCC(C(CC)OC(C)(CCC)CCC=O)O1.CO.CO
InChIInChI=1S/C21H40O4.2CH4O/c1-6-9-10-11-15-21(5)23-17-19(25-21)18(8-3)24-20(4,13-7-2)14-12-16-22;2*1-2/h16,18-19H,6-15,17H2,1-5H3;2*2H,1H3
InChIKeyGEXJMSKLYAYMNM-UHFFFAOYSA-N
MW420.63 g/mol
LogP4.64
Rot. Bonds14

About 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol

4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol (PubChem CID 143902446) has the molecular formula C23H48O6 and a molecular weight of 420.63 g/mol. Its IUPAC name is 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol.

Molecular Properties

Compound Name4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol
PubChem CID143902446
Molecular FormulaC23H48O6
Molecular Weight420.63 g/mol
Exact Mass420.35
IUPAC Name4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol
SMILESCCCCCCC1(C)OCC(C(CC)OC(C)(CCC)CCC=O)O1.CO.CO
InChIInChI=1S/C21H40O4.2CH4O/c1-6-9-10-11-15-21(5)23-17-19(25-21)18(8-3)24-20(4,13-7-2)14-12-16-22;2*1-2/h16,18-19H,6-15,17H2,1-5H3;2*2H,1H3
InChIKeyGEXJMSKLYAYMNM-UHFFFAOYSA-N
XLogP4.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol?
The IUPAC name of 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol (CID 143902446) is 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol.
What is the SMILES notation for 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol?
The canonical SMILES for 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol is CCCCCCC1(C)OCC(C(CC)OC(C)(CCC)CCC=O)O1.CO.CO.
What is the InChIKey of 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol?
The InChIKey is GEXJMSKLYAYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.2CH4O/c1-6-9-10-11-15-21(5)23-17-19(25-21)18(8-3)24-20(4,13-7-2)14-12-16-22;2*1-2/h16,18-19H,6-15,17H2,1-5H3;2*2H,1H3.
What are the key properties of 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol?
4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol has a molecular weight of 420.63 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol is sourced from PubChem (CID 143902446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).