[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate

C14H26O4 — CID 121225616

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-9-13(15)16-10-12-11-17-14(2,3)18-12/h12H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyGLKYAJSVVULZFA-GFCCVEGCSA-N
MW258.36 g/mol
LogP3.04
Rot. Bonds8

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

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 121225616) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID121225616
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-9-13(15)16-10-12-11-17-14(2,3)18-12/h12H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyGLKYAJSVVULZFA-GFCCVEGCSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate (CID 121225616) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is GLKYAJSVVULZFA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-7-8-9-13(15)16-10-12-11-17-14(2,3)18-12/h12H,4-11H2,1-3H3/t12-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 258.36 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 121225616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).