(3S,4S)-4-nonyl-3-octyloxetan-2-one

C20H38O2 — CID 146344694

IUPAC(3S,4S)-4-nonyl-3-octyloxetan-2-one
SMILESCCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCCCCC
InChIInChI=1S/C20H38O2/c1-3-5-7-9-11-13-15-17-19-18(20(21)22-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyWKNLQRMGJHHPFV-OALUTQOASA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds15

About (3S,4S)-4-nonyl-3-octyloxetan-2-one

(3S,4S)-4-nonyl-3-octyloxetan-2-one (PubChem CID 146344694) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (3S,4S)-4-nonyl-3-octyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-nonyl-3-octyloxetan-2-one
PubChem CID146344694
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(3S,4S)-4-nonyl-3-octyloxetan-2-one
SMILESCCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCCCCC
InChIInChI=1S/C20H38O2/c1-3-5-7-9-11-13-15-17-19-18(20(21)22-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyWKNLQRMGJHHPFV-OALUTQOASA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
CID 56641600
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(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)-4-nonyl-3-octyloxetan-2-one?
The IUPAC name of (3S,4S)-4-nonyl-3-octyloxetan-2-one (CID 146344694) is (3S,4S)-4-nonyl-3-octyloxetan-2-one.
What is the SMILES notation for (3S,4S)-4-nonyl-3-octyloxetan-2-one?
The canonical SMILES for (3S,4S)-4-nonyl-3-octyloxetan-2-one is CCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCCCCC.
What is the InChIKey of (3S,4S)-4-nonyl-3-octyloxetan-2-one?
The InChIKey is WKNLQRMGJHHPFV-OALUTQOASA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-7-9-11-13-15-17-19-18(20(21)22-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-4-nonyl-3-octyloxetan-2-one?
(3S,4S)-4-nonyl-3-octyloxetan-2-one has a molecular weight of 310.52 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-nonyl-3-octyloxetan-2-one is sourced from PubChem (CID 146344694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).