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

C18H32O3 — CID 89185571

IUPAC(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
SMILESCCC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C18H32O3/c1-3-5-7-9-10-12-15(19)14-17-16(18(20)21-17)13-11-8-6-4-2/h7,9,15-17,19H,3-6,8,10-14H2,1-2H3/b9-7+/t15-,16+,17+/m1/s1
InChIKeyURFNJNHXZIULBI-RUGHOMSSSA-N
MW296.45 g/mol
LogP4.39
Rot. Bonds12

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

(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one (PubChem CID 89185571) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
PubChem CID89185571
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
SMILESCCC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C18H32O3/c1-3-5-7-9-10-12-15(19)14-17-16(18(20)21-17)13-11-8-6-4-2/h7,9,15-17,19H,3-6,8,10-14H2,1-2H3/b9-7+/t15-,16+,17+/m1/s1
InChIKeyURFNJNHXZIULBI-RUGHOMSSSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.39
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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Related Compounds

(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
CID 101414834
(3S,4S)-3-hexyl-4-(2-hydroxytridec-5-enyl)oxetan-2-one
CID 173122595
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one (CID 89185571) is (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one is CCC/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-hydroxynon-5-enyl]oxetan-2-one?
The InChIKey is URFNJNHXZIULBI-RUGHOMSSSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-5-7-9-10-12-15(19)14-17-16(18(20)21-17)13-11-8-6-4-2/h7,9,15-17,19H,3-6,8,10-14H2,1-2H3/b9-7+/t15-,16+,17+/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one has a molecular weight of 296.45 g/mol, XLogP of 4.39, 12 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-hydroxynon-5-enyl]oxetan-2-one is sourced from PubChem (CID 89185571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).