3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one

C20H34O4 — CID 54060906

IUPAC3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
SMILESCCCCCCC1C(=O)OC1C=C(CCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C20H34O4/c1-3-5-7-8-12-17-18(24-20(17)21)15-16(11-6-4-2)23-19-13-9-10-14-22-19/h15,17-19H,3-14H2,1-2H3/t17?,18?,19-/m1/s1
InChIKeyLZPWVANOQBKFHP-CTWPCTMYSA-N
MW338.49 g/mol
LogP5.12
Rot. Bonds11

About 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one

3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one (PubChem CID 54060906) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one.

Molecular Properties

Compound Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
PubChem CID54060906
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
SMILESCCCCCCC1C(=O)OC1C=C(CCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C20H34O4/c1-3-5-7-8-12-17-18(24-20(17)21)15-16(11-6-4-2)23-19-13-9-10-14-22-19/h15,17-19H,3-14H2,1-2H3/t17?,18?,19-/m1/s1
InChIKeyLZPWVANOQBKFHP-CTWPCTMYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
CID 134887213
(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
CID 134887952
2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
CID 135047862
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate
CID 10672767
[(E)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate
CID 21635772
3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
CID 14852562
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one
CID 54130520
(4R)-3-hexyl-4-[2-(oxan-2-yloxy)tridec-5-enyl]oxetan-2-one
CID 54130521
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one
CID 54361603
(3R,4R)-3-decyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 54481336
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
CID 56609777

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
The IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one (CID 54060906) is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one.
What is the SMILES notation for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
The canonical SMILES for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one is CCCCCCC1C(=O)OC1C=C(CCCC)O[C@@H]1CCCCO1.
What is the InChIKey of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
The InChIKey is LZPWVANOQBKFHP-CTWPCTMYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-8-12-17-18(24-20(17)21)15-16(11-6-4-2)23-19-13-9-10-14-22-19/h15,17-19H,3-14H2,1-2H3/t17?,18?,19-/m1/s1.
What are the key properties of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one has a molecular weight of 338.49 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one is sourced from PubChem (CID 54060906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).