2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde

C16H30O3 — CID 174976078

IUPAC2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCC1(C)OC(C(C)(C)C)OC1C=O
InChIInChI=1S/C16H30O3/c1-6-7-8-9-10-11-16(5)13(12-17)18-14(19-16)15(2,3)4/h12-14H,6-11H2,1-5H3
InChIKeyJRGPROSMLFXHCN-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.09
Rot. Bonds7

About 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde

2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 174976078) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde
PubChem CID174976078
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCC1(C)OC(C(C)(C)C)OC1C=O
InChIInChI=1S/C16H30O3/c1-6-7-8-9-10-11-16(5)13(12-17)18-14(19-16)15(2,3)4/h12-14H,6-11H2,1-5H3
InChIKeyJRGPROSMLFXHCN-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde (CID 174976078) is 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde is CCCCCCCC1(C)OC(C(C)(C)C)OC1C=O.
What is the InChIKey of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is JRGPROSMLFXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-7-8-9-10-11-16(5)13(12-17)18-14(19-16)15(2,3)4/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde?
2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 270.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 174976078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).