[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate

C24H44O4 — CID 155513014

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)28-22-23(26)27-20-24(22,2)3/h22H,4-20H2,1-3H3/t22-/m0/s1
InChIKeyAHAPWFLOPVUYPV-QFIPXVFZSA-N
MW396.61 g/mol
LogP6.74
Rot. Bonds17

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate (PubChem CID 155513014) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate
PubChem CID155513014
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)28-22-23(26)27-20-24(22,2)3/h22H,4-20H2,1-3H3/t22-/m0/s1
InChIKeyAHAPWFLOPVUYPV-QFIPXVFZSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.74
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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
CID 155531685
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate
CID 155544684
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate
CID 155558838
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate
CID 155562922
methyl (2R)-2-acetyloxytetracosanoate
CID 44575770
methyl (2R)-2-acetyloxyhenicosanoate
CID 163024234
Methyl acetoxystearate
CID 21723469
1-Butoxy-1-oxopropan-2-yl dodecanoate
CID 222161
Octan-3-yl 2-acetyloxyoctadecanoate
CID 21218359
Octyl Acetoxystearate
CID 22263370
Butyl acetoxystearate
CID 87275943
Tetradecanoic acid 1-butoxycarbonyl-ethyl ester
CID 91553783

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate (CID 155513014) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate?
The InChIKey is AHAPWFLOPVUYPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)28-22-23(26)27-20-24(22,2)3/h22H,4-20H2,1-3H3/t22-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate has a molecular weight of 396.61 g/mol, XLogP of 6.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate is sourced from PubChem (CID 155513014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).