(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one

C22H42O3 — CID 87146053

IUPAC(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
SMILESCCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCCCC(C)C
InChIInChI=1S/C22H42O3/c1-4-5-6-8-12-15-19(23)17-21-20(22(24)25-21)16-13-10-7-9-11-14-18(2)3/h18-21,23H,4-17H2,1-3H3/t19-,20-,21-/m0/s1
InChIKeyQUYKOGHNCDRUOE-ACRUOGEOSA-N
MW354.58 g/mol
LogP6.03
Rot. Bonds16

About (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one

(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one (PubChem CID 87146053) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
PubChem CID87146053
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
SMILESCCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCCCC(C)C
InChIInChI=1S/C22H42O3/c1-4-5-6-8-12-15-19(23)17-21-20(22(24)25-21)16-13-10-7-9-11-14-18(2)3/h18-21,23H,4-17H2,1-3H3/t19-,20-,21-/m0/s1
InChIKeyQUYKOGHNCDRUOE-ACRUOGEOSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.03
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'}

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Related Compounds

3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
(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)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
CID 11420224

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one?
The IUPAC name of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one (CID 87146053) is (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one is CCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCCCC(C)C.
What is the InChIKey of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one?
The InChIKey is QUYKOGHNCDRUOE-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-8-12-15-19(23)17-21-20(22(24)25-21)16-13-10-7-9-11-14-18(2)3/h18-21,23H,4-17H2,1-3H3/t19-,20-,21-/m0/s1.
What are the key properties of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one?
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one has a molecular weight of 354.58 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one is sourced from PubChem (CID 87146053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).