(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one

C20H28O2 — CID 56951561

IUPAC(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one
SMILESC=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-11-14-18-19(22-20(18)21)16-15-17-12-9-8-10-13-17/h2,8-10,12-13,18-19H,1,3-7,11,14-16H2/t18-,19-/m1/s1
InChIKeyTXAYXAYBDOMUDU-RTBURBONSA-N
MW300.44 g/mol
LogP5.08
Rot. Bonds11

About (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one

(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one (PubChem CID 56951561) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one
PubChem CID56951561
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one
SMILESC=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-11-14-18-19(22-20(18)21)16-15-17-12-9-8-10-13-17/h2,8-10,12-13,18-19H,1,3-7,11,14-16H2/t18-,19-/m1/s1
InChIKeyTXAYXAYBDOMUDU-RTBURBONSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.08
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Phenethyl hexanoate
CID 61384
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417
Butyl phenylacetate
CID 31210

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one?
The IUPAC name of (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one (CID 56951561) is (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one.
What is the SMILES notation for (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one?
The canonical SMILES for (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one is C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1ccccc1.
What is the InChIKey of (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one?
The InChIKey is TXAYXAYBDOMUDU-RTBURBONSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-7-11-14-18-19(22-20(18)21)16-15-17-12-9-8-10-13-17/h2,8-10,12-13,18-19H,1,3-7,11,14-16H2/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one?
(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one has a molecular weight of 300.44 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one is sourced from PubChem (CID 56951561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).