(3S,4S)-3-octadecyl-4-tridecyloxetan-2-one

C34H66O2 — CID 11214333

IUPAC(3S,4S)-3-octadecyl-4-tridecyloxetan-2-one
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3/t32-,33-/m0/s1
InChIKeyRKOCOEJHUKVQSU-LQJZCPKCSA-N
MW506.90 g/mol
LogP11.88
Rot. Bonds29

About (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one

(3S,4S)-3-octadecyl-4-tridecyloxetan-2-one (PubChem CID 11214333) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-octadecyl-4-tridecyloxetan-2-one
PubChem CID11214333
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name(3S,4S)-3-octadecyl-4-tridecyloxetan-2-one
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3/t32-,33-/m0/s1
InChIKeyRKOCOEJHUKVQSU-LQJZCPKCSA-N
XLogP11.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 511.88
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one?
The IUPAC name of (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one (CID 11214333) is (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one?
The canonical SMILES for (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one is CCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCCCCCCCCC.
What is the InChIKey of (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one?
The InChIKey is RKOCOEJHUKVQSU-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3/t32-,33-/m0/s1.
What are the key properties of (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one?
(3S,4S)-3-octadecyl-4-tridecyloxetan-2-one has a molecular weight of 506.90 g/mol, XLogP of 11.88, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one is sourced from PubChem (CID 11214333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).