4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one

C19H34O3 — CID 19794692

IUPAC4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one
SMILESC=CCC1C(=O)OC1CC(O)CCCCCCCCCCC
InChIInChI=1S/C19H34O3/c1-3-5-6-7-8-9-10-11-12-14-16(20)15-18-17(13-4-2)19(21)22-18/h4,16-18,20H,2-3,5-15H2,1H3
InChIKeyZQFSUXRRMSWUMI-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.78
Rot. Bonds14

About 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one

4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one (PubChem CID 19794692) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one.

Molecular Properties

Compound Name4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one
PubChem CID19794692
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one
SMILESC=CCC1C(=O)OC1CC(O)CCCCCCCCCCC
InChIInChI=1S/C19H34O3/c1-3-5-6-7-8-9-10-11-12-14-16(20)15-18-17(13-4-2)19(21)22-18/h4,16-18,20H,2-3,5-15H2,1H3
InChIKeyZQFSUXRRMSWUMI-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one?
The IUPAC name of 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one (CID 19794692) is 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one.
What is the SMILES notation for 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one?
The canonical SMILES for 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one is C=CCC1C(=O)OC1CC(O)CCCCCCCCCCC.
What is the InChIKey of 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one?
The InChIKey is ZQFSUXRRMSWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-5-6-7-8-9-10-11-12-14-16(20)15-18-17(13-4-2)19(21)22-18/h4,16-18,20H,2-3,5-15H2,1H3.
What are the key properties of 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one?
4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one has a molecular weight of 310.48 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxytridecyl)-3-prop-2-enyloxetan-2-one is sourced from PubChem (CID 19794692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).