(3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione

C20H34O4 — CID 54677421

IUPAC(3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione
SMILESCCCCCCCCCCCCCCC/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h21H,2-16H2,1H3/b19-17-
InChIKeyKAVKNQIUWIITBU-ZPHPHTNESA-N
MW338.49 g/mol
LogP5.41
Rot. Bonds14

About (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione

(3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione (PubChem CID 54677421) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione
PubChem CID54677421
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione
SMILESCCCCCCCCCCCCCCC/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h21H,2-16H2,1H3/b19-17-
InChIKeyKAVKNQIUWIITBU-ZPHPHTNESA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione (CID 54677421) is (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione is CCCCCCCCCCCCCCC/C(O)=C1\C(=O)COC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione?
The InChIKey is KAVKNQIUWIITBU-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h21H,2-16H2,1H3/b19-17-.
What are the key properties of (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione?
(3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione has a molecular weight of 338.49 g/mol, XLogP of 5.41, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxyhexadecylidene)oxolane-2,4-dione is sourced from PubChem (CID 54677421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).