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

C18H32O4 — CID 155544684

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-15(19)22-16-17(20)21-14-18(16,2)3/h16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyGQGKMYLGMRBZEJ-INIZCTEOSA-N
MW312.45 g/mol
LogP4.40
Rot. Bonds11

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate (PubChem CID 155544684) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate
PubChem CID155544684
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-15(19)22-16-17(20)21-14-18(16,2)3/h16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyGQGKMYLGMRBZEJ-INIZCTEOSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.40
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] 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
[(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] dodecanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate (CID 155544684) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate?
The InChIKey is GQGKMYLGMRBZEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-15(19)22-16-17(20)21-14-18(16,2)3/h16H,4-14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] dodecanoate has a molecular weight of 312.45 g/mol, XLogP of 4.40, 11 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] dodecanoate is sourced from PubChem (CID 155544684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).