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

C22H40O4 — CID 155562922

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)26-20-21(24)25-18-22(20,2)3/h20H,4-18H2,1-3H3/t20-/m0/s1
InChIKeyOHWPDGNCJNTYJB-FQEVSTJZSA-N
MW368.56 g/mol
LogP5.96
Rot. Bonds15

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate (PubChem CID 155562922) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate
PubChem CID155562922
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)26-20-21(24)25-18-22(20,2)3/h20H,4-18H2,1-3H3/t20-/m0/s1
InChIKeyOHWPDGNCJNTYJB-FQEVSTJZSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.96
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
methyl (2R)-2-acetyloxytetracosanoate
CID 44575770
methyl (2R)-2-acetyloxyhenicosanoate
CID 163024234
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octadecanoate
CID 155513014
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] hexadecanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate (CID 155562922) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate?
The InChIKey is OHWPDGNCJNTYJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)26-20-21(24)25-18-22(20,2)3/h20H,4-18H2,1-3H3/t20-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexadecanoate has a molecular weight of 368.56 g/mol, XLogP of 5.96, 15 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] hexadecanoate is sourced from PubChem (CID 155562922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).