(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one

C16H28O3 — CID 11974507

IUPAC(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one
SMILESC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(19-16(14)18)12-13(17)10-8-6-4-2/h4,6,13-15,17H,3,5,7-12H2,1-2H3/b6-4+/t13-,14+,15+/m1/s1
InChIKeyRSESPNOVLBYCOC-UUFAANBYSA-N
MW268.40 g/mol
LogP3.61
Rot. Bonds10

About (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one

(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one (PubChem CID 11974507) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one
PubChem CID11974507
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one
SMILESC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(19-16(14)18)12-13(17)10-8-6-4-2/h4,6,13-15,17H,3,5,7-12H2,1-2H3/b6-4+/t13-,14+,15+/m1/s1
InChIKeyRSESPNOVLBYCOC-UUFAANBYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one (CID 11974507) is (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one is C/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one?
The InChIKey is RSESPNOVLBYCOC-UUFAANBYSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(19-16(14)18)12-13(17)10-8-6-4-2/h4,6,13-15,17H,3,5,7-12H2,1-2H3/b6-4+/t13-,14+,15+/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one has a molecular weight of 268.40 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one is sourced from PubChem (CID 11974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).