hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate

C12H20O4 — CID 102357004

IUPAChexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
SMILESCCCCCCOC(=O)[C@@H]1OC(=O)C1(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-15-10(13)9-12(2,3)11(14)16-9/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyQYCRABDKXXHZJK-VIFPVBQESA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds6

About hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate

hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate (PubChem CID 102357004) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namehexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
PubChem CID102357004
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namehexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
SMILESCCCCCCOC(=O)[C@@H]1OC(=O)C1(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-15-10(13)9-12(2,3)11(14)16-9/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyQYCRABDKXXHZJK-VIFPVBQESA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
CID 144516052
hexyl oxirane-2-carboxylate
CID 57150348
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
The IUPAC name of hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate (CID 102357004) is hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate is CCCCCCOC(=O)[C@@H]1OC(=O)C1(C)C.
What is the InChIKey of hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
The InChIKey is QYCRABDKXXHZJK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-8-15-10(13)9-12(2,3)11(14)16-9/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate?
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 102357004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).