3-hexyl-4-(2-hydroxytridecyl)oxet-2-one

C22H40O3 — CID 57092087

IUPAC3-hexyl-4-(2-hydroxytridecyl)oxet-2-one
SMILESCCCCCCCCCCCC(O)CC1=C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3
InChIKeyVVPCRSYUQWWEQL-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.44
Rot. Bonds17

About 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one

3-hexyl-4-(2-hydroxytridecyl)oxet-2-one (PubChem CID 57092087) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one.

Molecular Properties

Compound Name3-hexyl-4-(2-hydroxytridecyl)oxet-2-one
PubChem CID57092087
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3-hexyl-4-(2-hydroxytridecyl)oxet-2-one
SMILESCCCCCCCCCCCC(O)CC1=C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3
InChIKeyVVPCRSYUQWWEQL-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one?
The IUPAC name of 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one (CID 57092087) is 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one.
What is the SMILES notation for 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one?
The canonical SMILES for 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one is CCCCCCCCCCCC(O)CC1=C(CCCCCC)C(=O)O1.
What is the InChIKey of 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one?
The InChIKey is VVPCRSYUQWWEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3.
What are the key properties of 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one?
3-hexyl-4-(2-hydroxytridecyl)oxet-2-one has a molecular weight of 352.56 g/mol, XLogP of 6.44, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-(2-hydroxytridecyl)oxet-2-one is sourced from PubChem (CID 57092087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).