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

C24H46O4 — CID 13498054

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3/t22-/m1/s1
InChIKeyOSKVRYMCKSTGKS-JOCHJYFZSA-N
MW398.63 g/mol
LogP6.94
Rot. Bonds18

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

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate (PubChem CID 13498054) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate
PubChem CID13498054
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3/t22-/m1/s1
InChIKeyOSKVRYMCKSTGKS-JOCHJYFZSA-N
XLogP6.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.94
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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Related Compounds

Tricaprylin
CID 10850
Tricaprin
CID 69310
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Triheptanoin
CID 69286
Glyceryl Tribehenate
CID 62726
Trimyristin
CID 11148
Propylene Glycol Dipelargonate
CID 38855
Triarachidin
CID 522017
Propylene Glycol Dicaprylate
CID 94339
Triundecanoin
CID 83574

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate (CID 13498054) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate?
The InChIKey is OSKVRYMCKSTGKS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3/t22-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl octadecanoate has a molecular weight of 398.63 g/mol, XLogP of 6.94, 18 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 octadecanoate is sourced from PubChem (CID 13498054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).